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CAS 1261779-40-1 2-Chloro-6-(trifluoroMethoxy)benzonitrile molecular structure lightbox
CAS RN: 1261779-40-1

2-Chloro-6-(trifluoroMethoxy)benzonitrile

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Batchno.20250806 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1261779-40-1
  • Purity/Analytical Methods: >99.0%
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1261779-40-1 / 2-chloro-6-(trifluoromethoxy)benzonitrile

Standard CAS: 1261779-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261779-40-1
Multi CAS
No
Molecular Formula
C8H3ClF3NO
Molecular Weight
221.560000
Exact Mass
220.985526
SMILES
C1=CC(=C(C(=C1)Cl)C#N)OC(F)(F)F
InChI
InChI=1S/C8H3ClF3NO/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3H
InChIKey
NTRGETPKMRGTRQ-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
2
Molar refractivity
42.85
TPSA
33.02

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.4
Consensus LogP
3.08
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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