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

C11H11BrF3NO3 — CID 103239553

IUPAC4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c12-6-1-2-9(8(3-6)11(13,14)15)16-5-7(17)4-10(18)19/h1-3,7,16-17H,4-5H2,(H,18,19)
InChIKeyJNKMKKDGNZAFPA-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.72
Rot. Bonds5

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

4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (PubChem CID 103239553) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
PubChem CID103239553
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c12-6-1-2-9(8(3-6)11(13,14)15)16-5-7(17)4-10(18)19/h1-3,7,16-17H,4-5H2,(H,18,19)
InChIKeyJNKMKKDGNZAFPA-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic 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

Methyl 3-[4-[4-bromo-2-(trifluoromethyl)anilino]butoxy]propanoate
CID 90305147
2-[4-Bromo-2-(trifluoromethyl)anilino]-2-fluoroacetic acid
CID 174602119
4-[4-Bromo-2-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 54918108
Methyl 4-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 54918668
5-[4-Bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 54918712
1-[4-Bromo-2-(trifluoromethyl)anilino]-3-(dimethylamino)propan-2-ol
CID 54937592
4-[4-Bromo-2-(trifluoromethyl)anilino]oxolan-3-ol
CID 54937630
2-[4-Bromo-2-(trifluoromethyl)anilino]propanoic acid
CID 55133425
Methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 60790642
3-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60790643
3-[4-Bromo-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 60790644
Methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (CID 103239553) is 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The InChIKey is JNKMKKDGNZAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-6-1-2-9(8(3-6)11(13,14)15)16-5-7(17)4-10(18)19/h1-3,7,16-17H,4-5H2,(H,18,19).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid has a molecular weight of 342.11 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).