2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

C9H7BrF3NO3 — CID 119005684

IUPAC2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESNc1c(C(O)C(=O)O)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c10-3-1-4(7(15)8(16)17)6(14)5(2-3)9(11,12)13/h1-2,7,15H,14H2,(H,16,17)
InChIKeyDTYZOUWIBVSBQN-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.17
Rot. Bonds2

About 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 119005684) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID119005684
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESNc1c(C(O)C(=O)O)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3/c10-3-1-4(7(15)8(16)17)6(14)5(2-3)9(11,12)13/h1-2,7,15H,14H2,(H,16,17)
InChIKeyDTYZOUWIBVSBQN-UHFFFAOYSA-N
XLogP2.17
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic 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

2-(3,5-dibromo-2-fluorophenyl)-2-hydroxyacetic acid
CID 171008427
2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134658053
2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxyacetic acid
CID 90900248
2-hydroxy-2-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]acetic acid
CID 134639181
2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383096
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid
CID 174602109
2-(5-bromo-3-fluoro-2-iodophenyl)-2-hydroxyacetic acid
CID 171001339
4-bromo-2-iodo-6-(trifluoromethyl)aniline
CID 118817127
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (CID 119005684) is 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is Nc1c(C(O)C(=O)O)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is DTYZOUWIBVSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c10-3-1-4(7(15)8(16)17)6(14)5(2-3)9(11,12)13/h1-2,7,15H,14H2,(H,16,17).
What are the key properties of 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 314.06 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 119005684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).