2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid

C9H7BrF4N2O2 — CID 174602109

IUPAC2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid
SMILESNc1cc(Br)cc(C(F)(F)F)c1NC(F)C(=O)O
InChIInChI=1S/C9H7BrF4N2O2/c10-3-1-4(9(12,13)14)6(5(15)2-3)16-7(11)8(17)18/h1-2,7,16H,15H2,(H,17,18)
InChIKeyBCUXXVRDGAPXCY-UHFFFAOYSA-N
MW331.06 g/mol
LogP2.84
Rot. Bonds3

About 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid

2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid (PubChem CID 174602109) has the molecular formula C9H7BrF4N2O2 and a molecular weight of 331.06 g/mol. Its IUPAC name is 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid
PubChem CID174602109
Molecular FormulaC9H7BrF4N2O2
Molecular Weight331.06 g/mol
Exact Mass329.96
IUPAC Name2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid
SMILESNc1cc(Br)cc(C(F)(F)F)c1NC(F)C(=O)O
InChIInChI=1S/C9H7BrF4N2O2/c10-3-1-4(9(12,13)14)6(5(15)2-3)16-7(11)8(17)18/h1-2,7,16H,15H2,(H,17,18)
InChIKeyBCUXXVRDGAPXCY-UHFFFAOYSA-N
XLogP2.84
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-bromo-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 119005684
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
3-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134658740
N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103515406
4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
CID 134618372
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
2-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxyacetic acid
CID 90900248
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid?
The IUPAC name of 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid (CID 174602109) is 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid?
The canonical SMILES for 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid is Nc1cc(Br)cc(C(F)(F)F)c1NC(F)C(=O)O.
What is the InChIKey of 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid?
The InChIKey is BCUXXVRDGAPXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4N2O2/c10-3-1-4(9(12,13)14)6(5(15)2-3)16-7(11)8(17)18/h1-2,7,16H,15H2,(H,17,18).
What are the key properties of 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid?
2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid has a molecular weight of 331.06 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-bromo-6-(trifluoromethyl)anilino]-2-fluoroacetic acid is sourced from PubChem (CID 174602109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).