5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C13H8BrF3N2O2 — CID 63537127

IUPAC5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8BrF3N2O2/c14-8-5-10(12(20)21)11(18-6-8)19-9-3-1-7(2-4-9)13(15,16)17/h1-6H,(H,18,19)(H,20,21)
InChIKeyXIVDQQQYJPZFRM-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.30
Rot. Bonds3

About 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 63537127) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID63537127
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8BrF3N2O2/c14-8-5-10(12(20)21)11(18-6-8)19-9-3-1-7(2-4-9)13(15,16)17/h1-6H,(H,18,19)(H,20,21)
InChIKeyXIVDQQQYJPZFRM-UHFFFAOYSA-N
XLogP4.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 84609052
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
2-amino-5-bromo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 62151819
3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine
CID 79532026
methyl 2-anilino-5-bromopyridine-3-carboxylate
CID 14222077
5-bromo-2-(2,6-dichloro-4-fluoroanilino)pyridine-3-carboxylic acid
CID 83077979
5-bromo-2-(2-chloro-6-methylanilino)pyridine-3-carboxylic acid
CID 66256105
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
5-amino-2-anilinopyridine-3-carboxylic acid
CID 82474001
5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid
CID 106189991

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 63537127) is 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is XIVDQQQYJPZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-8-5-10(12(20)21)11(18-6-8)19-9-3-1-7(2-4-9)13(15,16)17/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 361.12 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63537127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).