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CAS 943731-61-1 (S)-4-(1-Amino-2,2,2-trifluoroethyl)benzonitrile hydrochloride molecular structure lightbox
CAS RN: 943731-61-1

(S)-4-(1-Amino-2,2,2-trifluoroethyl)benzonitrile hydrochloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: SSC-209096
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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 943731-61-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

943731-61-1 / 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride

Standard CAS: 943731-61-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
943731-61-1
Multi CAS
Yes
Molecular Formula
C9H8CLF3N2
Molecular Weight
236.620000
Exact Mass
236.032810
InChI
InChI=1S/C9H7F3N2.ClH/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7;/h1-4,8H,14H2;1H/t8-;/m0./s1
InChIKey
YPALTFQCHARPGS-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.39
TPSA
49.81

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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