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

C13H8BrF3N2O2 — CID 64855140

IUPAC2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-10-2-1-8(6-9(10)13(15,16)17)19-11-5-7(12(20)21)3-4-18-11/h1-6H,(H,18,19)(H,20,21)
InChIKeyAHSFSZMNBXTBEU-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.30
Rot. Bonds3

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

2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid (PubChem CID 64855140) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
PubChem CID64855140
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C13H8BrF3N2O2/c14-10-2-1-8(6-9(10)13(15,16)17)19-11-5-7(12(20)21)3-4-18-11/h1-6H,(H,18,19)(H,20,21)
InChIKeyAHSFSZMNBXTBEU-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid (CID 64855140) is 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid is O=C(O)c1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid?
The InChIKey is AHSFSZMNBXTBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-10-2-1-8(6-9(10)13(15,16)17)19-11-5-7(12(20)21)3-4-18-11/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid?
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-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 2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid is sourced from PubChem (CID 64855140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).