N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

• ChemBase ID: 50964
• Molecular Formular: C9H5BrF6N2O
• Molecular Mass: 351.0432192
• Monoisotopic Mass: 349.94894411
• SMILES: c1(C(F)(F)F)cc(NC(=O)C(F)(F)F)c(cc1Br)N
• Canonical SMILES: Nc1cc(Br)c(cc1NC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF6N2O/c10-4-2-5(17)6(1-3(4)8(11,12)13)18-7(19)9(14,15)16/h1-2H,17H2,(H,18,19)
• InChIKey: XDQJJZKMCIOKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[2-amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
• Synonyms: N-[2-Amino-4-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD14584790
• PubChem SID: 162055727
• PubChem CID: 18995321

CALCULATED PROPERTIES

• Acid pKa: 10.565776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1608734
• LogD (pH = 7.4): 3.1606772
• Log P: 3.16096
• Molar Refractivity: 60.2281 cm^3
• Polarizability: 20.800968 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%