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CAS 116874-67-0 Benzenamine, 2-fluoro-5-(1-methylethyl)- (9CI) molecular structure lightbox
CAS RN: 116874-67-0

Benzenamine, 2-fluoro-5-(1-methylethyl)- (9CI)

  • Product code: SSC-016741
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116874-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116874-67-0 / 2-fluoro-5-propan-2-ylaniline

2-Fluoro-5-isopropylaniline | 2-Fluoro-5-(propan-2-yl)aniline | 2-fluoro-5-propan-2-ylaniline

Standard CAS: 116874-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116874-67-0
Multi CAS
No
Molecular Formula
C9H12FN
Molecular Weight
153.200000
Exact Mass
153.095378
SMILES
CC(C)C1=CC(=C(C=C1)F)N
InChI
InChI=1S/C9H12FN/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6H,11H2,1-2H3
InChIKey
QWYOGCVSPQTKPM-UHFFFAOYSA-N
Synonyms
2-Fluoro-5-isopropylaniline 2-Fluoro-5-(propan-2-yl)aniline 2-fluoro-5-propan-2-ylaniline Benzenamine, 2-fluoro-5-(1-methylethyl)- (9CI) SCHEMBL8214575

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.9
TPSA
26.02

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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