CAS RN: 1214332-87-2
3-Chloro-2-(difluoromethoxy)-6-(trifluoromethyl)pyridine
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- Product code: starshine_CAS1214332-87-2
- Purity/Analytical Methods: >99.0%
1214332-87-2 / 3-chloro-2-(difluoromethoxy)-6-(trifluoromethyl)pyridine
Basic Information
CAS
1214332-87-2
Multi CAS
No
Molecular Formula
C7H3ClF5NO
Molecular Weight
247.550000
Exact Mass
246.982332
SMILES
C1=CC(=NC(=C1Cl)OC(F)F)C(F)(F)F
InChI
InChI=1S/C7H3ClF5NO/c8-3-1-2-4(7(11,12)13)14-5(3)15-6(9)10/h1-2,6H
InChIKey
WCWKAVAPPXNFIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.88
TPSA
22.12
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
3.7
Consensus LogP
3.34
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
