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CAS 61865-29-0 BENZENAMINE, 4-(FLUOROMETHYL)- molecular structure lightbox
CAS RN: 61865-29-0

BENZENAMINE, 4-(FLUOROMETHYL)-

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  • Product code: starshine_CAS61865-29-0
  • Purity/Analytical Methods: >99.0%
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61865-29-0 / 4-(fluoromethyl)aniline

Standard CAS: 61865-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61865-29-0
Multi CAS
No
Molecular Formula
C7FH8N
Molecular Weight
125.140000
Exact Mass
125.064077
InChI
InChI=1S/C7H8FN/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,9H2
InChIKey
GQUYVFDFOHPQSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.67
TPSA
26.02

LogP / Solubility

WLOGP
1.74
MLOGP
1.52
XLogP3
0.8
Consensus LogP
1.35
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.25

Drug-likeness / Medicinal Chemistry

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

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