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CAS 1261547-75-4 2-chloro-3′-(trifluoromethyl)biphenyl-3-amine molecular structure lightbox
CAS RN: 1261547-75-4

2-chloro-3′-(trifluoromethyl)biphenyl-3-amine

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  • Product code: starshine_CAS1261547-75-4
  • Purity/Analytical Methods: >99.0%
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1261547-75-4 / 2-chloro-3-[3-(trifluoromethyl)phenyl]aniline

Standard CAS: 1261547-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261547-75-4
Multi CAS
No
Molecular Formula
C13H9ClF3N
Molecular Weight
271.660000
Exact Mass
271.037562
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=C(C(=CC=C2)N)Cl
InChI
InChI=1S/C13H9ClF3N/c14-12-10(5-2-6-11(12)18)8-3-1-4-9(7-8)13(15,16)17/h1-7H,18H2
InChIKey
IDHKQQRUPXQDTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.3
TPSA
26.02

LogP / Solubility

WLOGP
4.61
MLOGP
4.06
XLogP3
4.4
Consensus LogP
4.36
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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