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

C13H8BrF3N2O2 — CID 81244664

IUPAC4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-10-2-1-7(5-9(10)13(15,16)17)19-11-3-4-18-6-8(11)12(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyNMQJAVSBOMJOGT-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.30
Rot. Bonds3

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

4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 81244664) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID81244664
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-10-2-1-7(5-9(10)13(15,16)17)19-11-3-4-18-6-8(11)12(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyNMQJAVSBOMJOGT-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

4-[4-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 81244152
3-[4-methyl-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062675
4-(3,4-dimethylanilino)pyridine-3-carboxylic acid
CID 81233469
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 64855140
4-(4-tert-butylanilino)pyridine-3-carboxylic acid
CID 81232443
4-(3-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 81232618
4-(3-hydroxyanilino)pyridine-3-carboxylic acid
CID 115037604
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 107592865
4-(2,4,5-trifluoroanilino)pyridine-3-carboxylic acid
CID 81243645
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid
CID 81232442

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 81244664) is 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1cnccc1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is NMQJAVSBOMJOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-10-2-1-7(5-9(10)13(15,16)17)19-11-3-4-18-6-8(11)12(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
4-[4-bromo-3-(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 4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).