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CAS 1260847-67-3 2-amino-4-(trifluoromethoxy)benzonitrile molecular structure lightbox
CAS RN: 1260847-67-3

2-amino-4-(trifluoromethoxy)benzonitrile

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251227 1g Out of stock Inquiry
Batchno.20250701 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250506 5g Out of stock Inquiry
  • Product code: starshine_CAS1260847-67-3
  • Purity/Analytical Methods: >99.0%
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1260847-67-3 / 2-amino-4-(trifluoromethoxy)benzonitrile

Standard CAS: 1260847-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260847-67-3
Multi CAS
No
Molecular Formula
C8H5F3N2O
Molecular Weight
202.130000
Exact Mass
202.035397
SMILES
C1=CC(=C(C=C1OC(F)(F)F)N)C#N
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)14-6-2-1-5(4-12)7(13)3-6/h1-3H,13H2
InChIKey
AHMPXTDNCULSNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.25
TPSA
59.04

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
2.7
Consensus LogP
2.18
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.51

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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