6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid

C9H5ClF2N2O2 — CID 130079169

IUPAC6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(CCl)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H5ClF2N2O2/c10-2-5-1-4(3-13)6(9(15)16)7(14-5)8(11)12/h1,8H,2H2,(H,15,16)
InChIKeyYTABEFLPKXHWJV-UHFFFAOYSA-N
MW246.60 g/mol
LogP2.33
Rot. Bonds3

About 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid

6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 130079169) has the molecular formula C9H5ClF2N2O2 and a molecular weight of 246.60 g/mol. Its IUPAC name is 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID130079169
Molecular FormulaC9H5ClF2N2O2
Molecular Weight246.60 g/mol
Exact Mass246.00
IUPAC Name6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(CCl)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H5ClF2N2O2/c10-2-5-1-4(3-13)6(9(15)16)7(14-5)8(11)12/h1,8H,2H2,(H,15,16)
InChIKeyYTABEFLPKXHWJV-UHFFFAOYSA-N
XLogP2.33
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
2-[5-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106523
6-(chloromethyl)-3-(cyanomethyl)-2-(difluoromethyl)pyridine-4-carbonitrile
CID 130079037
6-(chloromethyl)-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130085231
2-[4-cyano-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetic acid
CID 130077721
2-[5-(aminomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106969
6-chloro-4-(chloromethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075642
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118804269
2-(chloromethyl)-6-cyano-4-fluorobenzoic acid
CID 131051901
6-bromo-4-cyano-2-(difluoromethyl)pyridine-3-carbonyl chloride
CID 134677832
6-(chloromethyl)-3-(difluoromethyl)-2-(hydroxymethyl)pyridine-4-carbonitrile
CID 130079080

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid (CID 130079169) is 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid is N#Cc1cc(CCl)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YTABEFLPKXHWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2O2/c10-2-5-1-4(3-13)6(9(15)16)7(14-5)8(11)12/h1,8H,2H2,(H,15,16).
What are the key properties of 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid?
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 246.60 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130079169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).