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

C8H3BrF2N2O2 — CID 130109044

IUPAC4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1c(C(F)F)ncc(C(=O)O)c1Br
InChIInChI=1S/C8H3BrF2N2O2/c9-5-3(1-12)6(7(10)11)13-2-4(5)8(14)15/h2,7H,(H,14,15)
InChIKeyDUBXULLLRGRTTC-UHFFFAOYSA-N
MW277.02 g/mol
LogP2.35
Rot. Bonds2

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

4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 130109044) has the molecular formula C8H3BrF2N2O2 and a molecular weight of 277.02 g/mol. Its IUPAC name is 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID130109044
Molecular FormulaC8H3BrF2N2O2
Molecular Weight277.02 g/mol
Exact Mass275.93
IUPAC Name4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
SMILESN#Cc1c(C(F)F)ncc(C(=O)O)c1Br
InChIInChI=1S/C8H3BrF2N2O2/c9-5-3(1-12)6(7(10)11)13-2-4(5)8(14)15/h2,7H,(H,14,15)
InChIKeyDUBXULLLRGRTTC-UHFFFAOYSA-N
XLogP2.35
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 118849836
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
5-(aminomethyl)-4-bromo-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130108769
5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carbonyl chloride
CID 134685688
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
methyl 2-[5-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686064
2-[4-bromo-3-cyano-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118805503
6-amino-4-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118994678
5-bromo-6-cyano-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130109029
2-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 119004230
ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
3-bromo-2-(difluoromethyl)-5-fluoropyridine-4-carboxylic acid
CID 130109731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid (CID 130109044) is 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid is N#Cc1c(C(F)F)ncc(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is DUBXULLLRGRTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF2N2O2/c9-5-3(1-12)6(7(10)11)13-2-4(5)8(14)15/h2,7H,(H,14,15).
What are the key properties of 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid?
4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 277.02 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130109044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).