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CAS 112121-87-6 N-Isopropyl-2-fluoroaniline molecular structure lightbox
CAS RN: 112121-87-6

N-Isopropyl-2-fluoroaniline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS112121-87-6
  • Purity/Analytical Methods: >99.0%
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112121-87-6 / 2-fluoro-N-propan-2-ylaniline

N-isopropyl-2-fluoroaniline | 2-FLUORO-N-ISOPROPYLANILINE | Benzenamine, 2-fluoro-N-(1-methylethyl)-

Standard CAS: 112121-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112121-87-6
Multi CAS
No
Molecular Formula
C9H12FN
Molecular Weight
153.200000
Exact Mass
153.095378
SMILES
CC(C)NC1=CC=CC=C1F
InChI
InChI=1S/C9H12FN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
InChIKey
WLWGNHRGJQRJIF-UHFFFAOYSA-N
Synonyms
N-isopropyl-2-fluoroaniline 2-FLUORO-N-ISOPROPYLANILINE Benzenamine, 2-fluoro-N-(1-methylethyl)- 2-fluoro-N-propan-2-ylaniline 2-fluoro-N-(propan-2-yl)aniline

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.16
TPSA
12.03

LogP / Solubility

WLOGP
2.65
MLOGP
2.32
XLogP3
2.8
Consensus LogP
2.59
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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