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[ CAS No. 132554-73-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 132554-73-5
Chemical Structure| 132554-73-5
Chemical Structure| 132554-73-5
Structure of 132554-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132554-73-5 ]

CAS No. :132554-73-5 MDL No. :MFCD07771984
Formula : C7H3F4I Boiling Point : -
Linear Structure Formula :- InChI Key :VQJMGRSHTFVCQE-UHFFFAOYSA-N
M.W : 290.00 Pubchem ID :13971386
Synonyms :

Calculated chemistry of [ 132554-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.12
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 5.02
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 4.24
Consensus Log Po/w : 3.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.019 mg/ml ; 0.0000653 mol/l
Class : Moderately soluble
Log S (Ali) : -3.25
Solubility : 0.165 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.51
Solubility : 0.00904 mg/ml ; 0.0000312 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 132554-73-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 132554-73-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 132554-73-5 ]

[ 132554-73-5 ] Synthesis Path-Downstream   1~29

  • 1
  • [ 1165952-91-9 ]
  • [ 132554-73-5 ]
  • [ 110192-49-9 ]
  • 2
  • [ 6044-68-4 ]
  • [ 132554-73-5 ]
  • C12H12F4O2 [ No CAS ]
  • 6
  • [ 132554-73-5 ]
  • (E)-N-(3,4-dihydro-2H-chromen-7-ylmethyl)-N-methyl-3-(2-fluoro-4-trifluoromethylphenyl)prop-2-en-1-amine hydrochloride [ No CAS ]
  • 7
  • [ 132554-73-5 ]
  • (E)-N-(2,3-dihydrobenzofuran-5-methyl)-N-methyl-3-(2-fluoro-4-trifluoromethylphenyl)prop-2-en-1-amine hydrochloride [ No CAS ]
  • 8
  • [ 132554-73-5 ]
  • (E)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)prop-2-en-1-amine hydrochloride [ No CAS ]
  • 9
  • [ 132554-73-5 ]
  • (E)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-Nethyl-3-(2-fluoro-4-(trifluoromethyl)phenyl)prop-2-en-1-amine hydrochloride [ No CAS ]
  • 10
  • [ 132554-73-5 ]
  • (E)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)-N-isopropylprop-2-en-1-amine hydrochloride [ No CAS ]
  • 11
  • [ 132554-73-5 ]
  • 1-(3-bromoprop-1-yn-1-yl)-2-fluoro-4-(trifluoromethyl)benzene [ No CAS ]
  • 12
  • [ 132554-73-5 ]
  • (E,E)-5-(2-fluoro-4-trifluoromethylphenyl)penta-2,4-dien-1-ylbromide [ No CAS ]
  • 13
  • [ 132554-73-5 ]
  • C11H9BrF4 [ No CAS ]
  • 14
  • [ 132554-73-5 ]
  • 3-(2-fluoro-4-trifluoromethylphenyl)prop-1-ylbromide [ No CAS ]
  • 15
  • [ 132554-73-5 ]
  • 3-(2-fluoro-4-(trifluoromethyl)phenyl)prop-2-yn-1-ol [ No CAS ]
  • 16
  • [ 132554-73-5 ]
  • (2E,4E)-5-(2-fluoro-4-(trifluoromethyl)phenyl)penta-2,4-dien-1-ol [ No CAS ]
  • 17
  • [ 132554-73-5 ]
  • ((1R,2R)-2-(2-fluoro-4-(trifluoromethyl)phenyl)cyclopropyl)methanol [ No CAS ]
  • 18
  • [ 132554-73-5 ]
  • [ 1036395-86-4 ]
  • 19
  • [ 132554-73-5 ]
  • ethyl (2E,4E)-5-(2-fluoro-4-(trifluoromethyl)phenyl)penta-2,4-dienoate [ No CAS ]
  • 20
  • [ 132554-73-5 ]
  • (E)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)-N-methylprop-2-en-1-amine hydrochloride [ No CAS ]
  • 21
  • [ 132554-73-5 ]
  • N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)-N-methylprop-2-yn-1-amine hydrochloride [ No CAS ]
  • 22
  • [ 132554-73-5 ]
  • (2E,4E)-N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(2-fluoro-4-(trifluoromethyl)phenyl)-N-methylpenta-2,4-dien-1-amine hydrochloride [ No CAS ]
  • 23
  • [ 132554-73-5 ]
  • 1-(benzo[d][1,3]dioxol-5-yl)-N-(((1R,2R)-2-(2-fluoro-4-(trifluoromethyl)phenyl)cyclopropyl)methyl)-N-methylmethanamine hydrochloride [ No CAS ]
  • 24
  • [ 132554-73-5 ]
  • N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)-N-methylpropan-1-amine hydrochloride [ No CAS ]
  • 25
  • [ 3054-95-3 ]
  • [ 132554-73-5 ]
  • [ 183801-25-4 ]
  • 26
  • [ 76782-82-6 ]
  • [ 132554-73-5 ]
  • tert-butyl((3-(2-fluoro-4-(trifluoromethyl)phenyl)prop-2-yn-1-yl)oxy)dimethylsilane [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); triethylamine; at 0 - 20℃; for 0.5h; To a mixture of the 2-fluoro-1-iodo-4-(trifluoromethyl)benzene(580 mg, 2.0 mmol), tetrakis(triphenylphosphine)palladium(231 mg, 0.2 mmol), and CuI (381 mg, 2.0 mmol) in triethylamine at0 C was added tert-butyldimethyl(2-propynyloxy)silane (341 mg,2.0 mmol). The reaction mixturewas heated to 60 C for 30 min andthen filtrated through a short pad of silica gel. The residue waswashed with dichloromethane and the filtrate concentrated. Thecrude product was then purified by silica gel column chromatography(eluent, petroleum ether) to afford 17 as a brown oil. 1H NMR(400 MHz, CDCl3) delta 7.54 (t, J 7.4 Hz, 1H), 7.35 (dd, J 11.3, 8.9 Hz,2H), 4.58 (s, 2H), 0.92 (d, J 9.8 Hz, 9H), 0.17 (s, 6H).
  • 27
  • [ 6044-68-4 ]
  • [ 132554-73-5 ]
  • C12H12F4O2 [ No CAS ]
  • 28
  • [ 132554-73-5 ]
  • C20H19F4NO2 [ No CAS ]
  • 29
  • [ 132554-73-5 ]
  • (E)-N-(1,4-benzodioxan-7-ylmethyl)-N-methyl-3-(2-fluoro-4-trifluoromethylphenyl)prop-2-en-1-amine hydrochloride [ No CAS ]
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