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

C9H7BrF3NO3 — CID 134658053

IUPAC2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(C(F)(F)F)cc(C(O)C(=O)O)c1Br
InChIInChI=1S/C9H7BrF3NO3/c10-6-4(7(15)8(16)17)1-3(2-5(6)14)9(11,12)13/h1-2,7,15H,14H2,(H,16,17)
InChIKeySQTIEIZOFKGWGP-UHFFFAOYSA-N
MW314.06 g/mol
LogP2.17
Rot. Bonds2

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

2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134658053) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134658053
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Name2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESNc1cc(C(F)(F)F)cc(C(O)C(=O)O)c1Br
InChIInChI=1S/C9H7BrF3NO3/c10-6-4(7(15)8(16)17)1-3(2-5(6)14)9(11,12)13/h1-2,7,15H,14H2,(H,16,17)
InChIKeySQTIEIZOFKGWGP-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'}

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Related Compounds

2-[3-amino-2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134655894
2-[3-amino-2,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134624070
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
2-hydroxy-2-[3-methyl-2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 119023119
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 119005684
2-hydroxy-2-[3-methoxy-2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 119021848
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
2-[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134655883
2-[3-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131307202
2-hydroxy-2-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]acetic acid
CID 134639181

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (CID 134658053) is 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is Nc1cc(C(F)(F)F)cc(C(O)C(=O)O)c1Br.
What is the InChIKey of 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is SQTIEIZOFKGWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c10-6-4(7(15)8(16)17)1-3(2-5(6)14)9(11,12)13/h1-2,7,15H,14H2,(H,16,17).
What are the key properties of 2-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[3-amino-2-bromo-5-(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-[3-amino-2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134658053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).