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

C9H5ClF2N2O2 — CID 118804269

IUPAC2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(F)F)c(C(=O)O)c(CCl)n1
InChIInChI=1S/C9H5ClF2N2O2/c10-2-6-7(9(15)16)5(8(11)12)1-4(3-13)14-6/h1,8H,2H2,(H,15,16)
InChIKeyGJVDQDXWGIUFSB-UHFFFAOYSA-N
MW246.60 g/mol
LogP2.33
Rot. Bonds3

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

2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 118804269) has the molecular formula C9H5ClF2N2O2 and a molecular weight of 246.60 g/mol. Its IUPAC name is 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID118804269
Molecular FormulaC9H5ClF2N2O2
Molecular Weight246.60 g/mol
Exact Mass246.00
IUPAC Name2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(F)F)c(C(=O)O)c(CCl)n1
InChIInChI=1S/C9H5ClF2N2O2/c10-2-6-7(9(15)16)5(8(11)12)1-4(3-13)14-6/h1,8H,2H2,(H,15,16)
InChIKeyGJVDQDXWGIUFSB-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

ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107022
2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118804299
6-(chloromethyl)-4-(difluoromethyl)-5-(hydroxymethyl)pyridine-2-carbonitrile
CID 118809883
2-[2-(chloromethyl)-6-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118804263
6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 118838127
6-(chloromethyl)-4-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079169
2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 119013712
2-(chloromethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
CID 118854965
2-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012331
2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106535
6-(aminomethyl)-4-(difluoromethyl)-5-fluoropyridine-2-carbonitrile
CID 118853861
6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118838293

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid (CID 118804269) is 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid is N#Cc1cc(C(F)F)c(C(=O)O)c(CCl)n1.
What is the InChIKey of 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GJVDQDXWGIUFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2O2/c10-2-6-7(9(15)16)5(8(11)12)1-4(3-13)14-6/h1,8H,2H2,(H,15,16).
What are the key properties of 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
2-(chloromethyl)-6-cyano-4-(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 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 118804269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).