Home Cart 0 Sign in  
X

[ CAS No. 162100-55-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 162100-55-2
Chemical Structure| 162100-55-2
Chemical Structure| 162100-55-2
Structure of 162100-55-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 162100-55-2 ]

Related Doc. of [ 162100-55-2 ]

Alternatived Products of [ 162100-55-2 ]

Product Details of [ 162100-55-2 ]

CAS No. :162100-55-2 MDL No. :MFCD03095322
Formula : C9H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :QUMDFCREMBCVGP-UHFFFAOYSA-N
M.W : 187.16 Pubchem ID :15447789
Synonyms :

Calculated chemistry of [ 162100-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.54
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.166 mg/ml ; 0.000886 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.348 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0242 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 162100-55-2 ]

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 [ 162100-55-2 ]

* 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 [ 162100-55-2 ]
  • Downstream synthetic route of [ 162100-55-2 ]

[ 162100-55-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100846-24-0 ]
  • [ 162100-55-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
[2] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 5, p. 373 - 377
[3] Patent: WO2017/85484, 2017, A1, . Location in patent: Page/Page column 69; 70
  • 2
  • [ 402-11-9 ]
  • [ 162100-55-2 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 13, p. 2229 - 2233
  • 3
  • [ 455-14-1 ]
  • [ 162100-55-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
  • 4
  • [ 50790-32-4 ]
  • [ 162100-55-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 162100-55-2 ]

Fluorinated Building Blocks

Chemical Structure| 905274-07-9

[ 905274-07-9 ]

4-(Trifluoromethyl)indoline

Similarity: 0.96

Chemical Structure| 2805-84-7

[ 2805-84-7 ]

6-(Trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole

Similarity: 0.88

Chemical Structure| 128562-95-8

[ 128562-95-8 ]

4-(Trifluoromethyl)-1H-indole

Similarity: 0.84

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.83

Chemical Structure| 13544-43-9

[ 13544-43-9 ]

6-(Trifluoromethyl)-1H-indole

Similarity: 0.82

Trifluoromethyls

Chemical Structure| 905274-07-9

[ 905274-07-9 ]

4-(Trifluoromethyl)indoline

Similarity: 0.96

Chemical Structure| 2805-84-7

[ 2805-84-7 ]

6-(Trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole

Similarity: 0.88

Chemical Structure| 128562-95-8

[ 128562-95-8 ]

4-(Trifluoromethyl)-1H-indole

Similarity: 0.84

Chemical Structure| 101-23-5

[ 101-23-5 ]

N-Phenyl-3-(trifluoromethyl)aniline

Similarity: 0.83

Chemical Structure| 13544-43-9

[ 13544-43-9 ]

6-(Trifluoromethyl)-1H-indole

Similarity: 0.82

Related Parent Nucleus of
[ 162100-55-2 ]

Indolines

Chemical Structure| 905274-07-9

[ 905274-07-9 ]

4-(Trifluoromethyl)indoline

Similarity: 0.96

Chemical Structure| 496-15-1

[ 496-15-1 ]

Indoline

Similarity: 0.74

Chemical Structure| 1803601-85-5

[ 1803601-85-5 ]

4,6-Difluoroindoline hydrochloride

Similarity: 0.73

Chemical Structure| 1203686-59-2

[ 1203686-59-2 ]

4-(Trifluoromethyl)isoindoline hydrochloride

Similarity: 0.72

Chemical Structure| 1820711-83-8

[ 1820711-83-8 ]

7-Fluoroindoline hydrochloride

Similarity: 0.71