3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile

C8H5ClF2N2 — CID 130095942

IUPAC3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(C(F)F)c1CCl
InChIInChI=1S/C8H5ClF2N2/c9-3-6-5(8(10)11)1-2-13-7(6)4-12/h1-2,8H,3H2
InChIKeyALPVORCVZFQIAV-UHFFFAOYSA-N
MW202.59 g/mol
LogP2.63
Rot. Bonds2

About 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile

3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile (PubChem CID 130095942) has the molecular formula C8H5ClF2N2 and a molecular weight of 202.59 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile
PubChem CID130095942
Molecular FormulaC8H5ClF2N2
Molecular Weight202.59 g/mol
Exact Mass202.01
IUPAC Name3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(C(F)F)c1CCl
InChIInChI=1S/C8H5ClF2N2/c9-3-6-5(8(10)11)1-2-13-7(6)4-12/h1-2,8H,3H2
InChIKeyALPVORCVZFQIAV-UHFFFAOYSA-N
XLogP2.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.59
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-5-(difluoromethyl)-4-(hydroxymethyl)pyridine-2-carbonitrile
CID 130079090
3-amino-4-(difluoromethyl)pyridine-2-carbonitrile
CID 130094588
4-(chloromethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130095951
6-(chloromethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130095941
5-bromo-3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile
CID 130108860
3-(aminomethyl)-4-chloro-5-(difluoromethyl)pyridine-2-carbonitrile
CID 130071095
methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133106381
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
4-(difluoromethyl)-2-fluoropyridine-3-carbonitrile
CID 130095787
6-(chloromethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carbonitrile
CID 130076129
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carbonitrile
CID 130076135

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile (CID 130095942) is 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(C(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile?
The InChIKey is ALPVORCVZFQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2/c9-3-6-5(8(10)11)1-2-13-7(6)4-12/h1-2,8H,3H2.
What are the key properties of 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile?
3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile has a molecular weight of 202.59 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(difluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130095942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).