5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid

C9H5BrF2N2O2 — CID 130079002

IUPAC5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF2N2O2/c10-1-4-6(2-13)14-3-5(9(15)16)7(4)8(11)12/h3,8H,1H2,(H,15,16)
InChIKeyFTPZOYGXMBRJQK-UHFFFAOYSA-N
MW291.05 g/mol
LogP2.48
Rot. Bonds3

About 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid

5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 130079002) has the molecular formula C9H5BrF2N2O2 and a molecular weight of 291.05 g/mol. Its IUPAC name is 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID130079002
Molecular FormulaC9H5BrF2N2O2
Molecular Weight291.05 g/mol
Exact Mass289.95
IUPAC Name5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)c(C(F)F)c1CBr
InChIInChI=1S/C9H5BrF2N2O2/c10-1-4-6(2-13)14-3-5(9(15)16)7(4)8(11)12/h3,8H,1H2,(H,15,16)
InChIKeyFTPZOYGXMBRJQK-UHFFFAOYSA-N
XLogP2.48
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.05
LogP ≤ 52.48
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-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 130078592
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
2-[2-cyano-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 130078441
5-(bromomethyl)-6-(difluoromethyl)-4-iodopyridine-3-carboxylic acid
CID 130087220
6-bromo-2-cyano-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 130109023
6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carbonyl chloride
CID 134684536
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
5-amino-3-(aminomethyl)-4-(difluoromethyl)pyridine-2-carbonitrile
CID 130103400
5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130078881
6-cyano-4-(difluoromethyl)-5-iodopyridine-3-carboxamide
CID 118995518
2-[4-amino-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118840121

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid (CID 130079002) is 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid is N#Cc1ncc(C(=O)O)c(C(F)F)c1CBr.
What is the InChIKey of 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is FTPZOYGXMBRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2N2O2/c10-1-4-6(2-13)14-3-5(9(15)16)7(4)8(11)12/h3,8H,1H2,(H,15,16).
What are the key properties of 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid?
5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 291.05 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130079002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).