CAS RN: 641570-82-3
4-Phenyl-3-(trifluoromethyl)aniline
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS641570-82-3
- Purity/Analytical Methods: >99.0%
641570-82-3 / 4-phenyl-3-(trifluoromethyl)aniline
Basic Information
CAS
641570-82-3
Multi CAS
No
Molecular Formula
C13F3H10N
Molecular Weight
237.220000
Exact Mass
237.076534
InChI
InChI=1S/C13H10F3N/c14-13(15,16)12-8-10(17)6-7-11(12)9-4-2-1-3-5-9/h1-8H,17H2
InChIKey
ZGPGXANZLDHGQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.29
TPSA
26.02
LogP / Solubility
WLOGP
3.95
MLOGP
3.48
XLogP3
3.8
Consensus LogP
3.74
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.36
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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