4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid

C9H6BrF3O2 — CID 121344753

IUPAC4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c1-4-5(8(14)15)2-3-6(10)7(4)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKeyHOLYRHAPNHKPGE-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.47
Rot. Bonds1

About 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid

4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid (PubChem CID 121344753) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
PubChem CID121344753
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H6BrF3O2/c1-4-5(8(14)15)2-3-6(10)7(4)9(11,12)13/h2-3H,1H3,(H,14,15)
InChIKeyHOLYRHAPNHKPGE-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
CID 67541759
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
2,3-dimethylterephthalic acid
CID 158313107
1-[4-bromo-2-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171007551
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171005402
2-bromo-3,4-dimethylbenzoic acid
CID 20520739

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid (CID 121344753) is 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid is Cc1c(C(=O)O)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid?
The InChIKey is HOLYRHAPNHKPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-4-5(8(14)15)2-3-6(10)7(4)9(11,12)13/h2-3H,1H3,(H,14,15).
What are the key properties of 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid?
4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid has a molecular weight of 283.04 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 121344753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).