N-[2-amino-4-(trifluoromethyl)phenyl]methanesulfonamide

• ChemBase ID: 270834
• Molecular Formular: C8H9F3N2O2S
• Molecular Mass: 254.2294696
• Monoisotopic Mass: 254.0336832
• SMILES: S(=O)(=O)(Nc1c(cc(C(F)(F)F)cc1)N)C
• Canonical SMILES: Nc1cc(ccc1NS(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O2S/c1-16(14,15)13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3
• InChIKey: QZLFTWBTXDWEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-amino-4-(trifluoromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[2-amino-4-(trifluoromethyl)phenyl]methanesulfonamide
• Synonyms: N-[2-amino-4-(trifluoromethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD09043473
• PubChem SID: 164326744
• PubChem CID: 16771174

CALCULATED PROPERTIES

• Acid pKa: 10.265189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39471096
• LogD (pH = 7.4): 0.39476943
• Log P: 0.39530754
• Molar Refractivity: 53.4153 cm^3
• Polarizability: 19.998621 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%