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CAS 1173153-20-2 2-((4-Fluorophenyl)ethynyl)aniline molecular structure lightbox
CAS RN: 1173153-20-2

2-((4-Fluorophenyl)ethynyl)aniline

  • Product code: SSC-017179
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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 1173153-20-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1173153-20-2 / 2-[2-(4-fluorophenyl)ethynyl]aniline

2-((4-Fluorophenyl)ethynyl)aniline | 2-[2-(4-fluorophenyl)ethynyl]aniline | 2-((4-fluorophenyl)ethynyl)benzeneaMine

Standard CAS: 1173153-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1173153-20-2
Multi CAS
No
Molecular Formula
C14H10FN
Molecular Weight
211.230000
Exact Mass
211.079727
SMILES
C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)F)N
InChI
InChI=1S/C14H10FN/c15-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)16/h1-4,6-7,9-10H,16H2
InChIKey
TUKBDCKEFZMYLE-UHFFFAOYSA-N
Synonyms
2-((4-Fluorophenyl)ethynyl)aniline 2-[2-(4-fluorophenyl)ethynyl]aniline 2-((4-fluorophenyl)ethynyl)benzeneaMine MFCD00168851 2-[(4-Fluorophenyl)ethynyl]aniline

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.23
TPSA
26.02

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
3.4
Consensus LogP
2.89
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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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