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[ CAS No. 216766-12-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 216766-12-0
Chemical Structure| 216766-12-0
Chemical Structure| 216766-12-0
Structure of 216766-12-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216766-12-0 ]

CAS No. :216766-12-0 MDL No. :MFCD06801325
Formula : C6H4F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :VFOBDHYPESAMAF-UHFFFAOYSA-N
M.W : 163.10 Pubchem ID :2783388
Synonyms :

Calculated chemistry of [ 216766-12-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.26
TPSA : 33.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.35 mg/ml ; 0.00825 mol/l
Class : Soluble
Log S (Ali) : -1.72
Solubility : 3.11 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.77 mg/ml ; 0.00472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 216766-12-0 ]

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

Application In Synthesis of [ 216766-12-0 ]

* 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.

  • Upstream synthesis route of [ 216766-12-0 ]
  • Downstream synthetic route of [ 216766-12-0 ]

[ 216766-12-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 436799-32-5 ]
  • [ 216766-12-0 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 9, p. 2244 - 2247
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