3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid

C11H10BrF3O2 — CID 66479290

IUPAC3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(C(CC(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O2/c1-6-4-7(2-3-9(6)12)8(5-10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17)
InChIKeyNMYHMOJWALJIKK-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid

3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid (PubChem CID 66479290) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
PubChem CID66479290
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(C(CC(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O2/c1-6-4-7(2-3-9(6)12)8(5-10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17)
InChIKeyNMYHMOJWALJIKK-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic 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

(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480986
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
CID 125467495
4,4,4-trifluoro-3-(6-methoxy-3-pyridinyl)butanoic acid
CID 114938498
(3S)-3-(4-bromo-3-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941296
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid (CID 66479290) is 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid is Cc1cc(C(CC(=O)O)C(F)(F)F)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is NMYHMOJWALJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-6-4-7(2-3-9(6)12)8(5-10(16)17)11(13,14)15/h2-4,8H,5H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid?
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 311.10 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 66479290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).