4-{[(2,2,2-trifluoroethyl)amino]methyl}benzene-1-sulfonamide

• ChemBase ID: 249839
• Molecular Formular: C9H11F3N2O2S
• Molecular Mass: 268.2560496
• Monoisotopic Mass: 268.04933326
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCC(F)(F)F)N
• Canonical SMILES: FC(CNCc1ccc(cc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C9H11F3N2O2S/c10-9(11,12)6-14-5-7-1-3-8(4-2-7)17(13,15)16/h1-4,14H,5-6H2,(H2,13,15,16)
• InChIKey: HDSKWXVELRSKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzenesulfonamide
• Synonyms: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzenesulfonamide

Database IDs

• MDL Number: MFCD07323618
• PubChem SID: 164305749
• PubChem CID: 4962729

CALCULATED PROPERTIES

• Acid pKa: 10.217413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0519791
• LogD (pH = 7.4): 1.091599
• Log P: 1.0927217
• Molar Refractivity: 56.914 cm^3
• Polarizability: 22.107952 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%