2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid

C14H9BrF3NO2 — CID 115296056

IUPAC2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C14H9BrF3NO2/c15-12-6-5-10(7-11(12)13(20)21)19-9-3-1-8(2-4-9)14(16,17)18/h1-7,19H,(H,20,21)
InChIKeyOZIRKQHYZMVZEX-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid

2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 115296056) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID115296056
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2)ccc1Br
InChIInChI=1S/C14H9BrF3NO2/c15-12-6-5-10(7-11(12)13(20)21)19-9-3-1-8(2-4-9)14(16,17)18/h1-7,19H,(H,20,21)
InChIKeyOZIRKQHYZMVZEX-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316
5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 63537127
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032535
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-(2-carboxypropan-2-ylamino)benzoic acid
CID 121392515
2-bromo-5-(3-nitroanilino)benzoic acid
CID 115296074
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoic acid
CID 60862551

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid (CID 115296056) is 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2)ccc1Br.
What is the InChIKey of 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is OZIRKQHYZMVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-12-6-5-10(7-11(12)13(20)21)19-9-3-1-8(2-4-9)14(16,17)18/h1-7,19H,(H,20,21).
What are the key properties of 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid?
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 360.13 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 115296056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).