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CAS 943816-46-4 4-((1S)-1-AMINO-2,2,2-TRIFLUOROETHYL)BENZENECARBONITRILE molecular structure lightbox
CAS RN: 943816-46-4

4-((1S)-1-AMINO-2,2,2-TRIFLUOROETHYL)BENZENECARBONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS943816-46-4
  • Purity/Analytical Methods: >99.0%
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943816-46-4 / 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile

Standard CAS: 943816-46-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
943816-46-4
Multi CAS
Yes
Molecular Formula
C9F3H7N2
Molecular Weight
200.160000
Exact Mass
200.056133
InChI
InChI=1S/C9H7F3N2/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4,8H,14H2/t8-/m0/s1
InChIKey
IAHRECCKLMBEKX-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.14
TPSA
49.81

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.44

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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