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CAS 114468-01-8 Pyridine, 2-(difluoromethyl)- (9CI) molecular structure lightbox
CAS RN: 114468-01-8

Pyridine, 2-(difluoromethyl)- (9CI)

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  • Product code: LINP888148
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114468-01-8 / 2-(difluoromethyl)pyridine

2-(difluoromethyl)pyridine | pyridine, 2-(difluoromethyl)- | DTXSID00348651

Standard CAS: 114468-01-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114468-01-8
Multi CAS
No
Molecular Formula
C6H5F2N
Molecular Weight
129.110000
Exact Mass
129.039005
SMILES
C1=CC=NC(=C1)C(F)F
InChI
InChI=1S/C6H5F2N/c7-6(8)5-3-1-2-4-9-5/h1-4,6H
InChIKey
KUHSAAHTEMAJTF-UHFFFAOYSA-N
Synonyms
2-(difluoromethyl)pyridine pyridine, 2-(difluoromethyl)- DTXSID00348651 RefChem:253781 DTXCID30299723

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
29.19
TPSA
12.89

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501

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