N-ethyl-4-trifluoromethanesulfonylaniline

• ChemBase ID: 98392
• Molecular Formular: C9H10F3NO2S
• Molecular Mass: 253.2414096
• Monoisotopic Mass: 253.03843423
• SMILES: N(c1ccc(cc1)S(=O)(=O)C(F)(F)F)CC
• Canonical SMILES: CCNc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO2S/c1-2-13-7-3-5-8(6-4-7)16(14,15)9(10,11)12/h3-6,13H,2H2,1H3
• InChIKey: IKTMMIOBUXJEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-trifluoromethanesulfonylaniline
• IUPAC Traditional name: N-ethyl-4-trifluoromethanesulfonylaniline
• Synonyms: N-ethyl-4-(trifluoromethane)sulfonylaniline; 4-(Trifluoromethylsulphonyl)-N-ethylaniline

Database IDs

• MDL Number: MFCD01631696
• PubChem SID: 162084829
• PubChem CID: 2777827

CALCULATED PROPERTIES

• Acid pKa: 19.996542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7511158
• LogD (pH = 7.4): 2.7515457
• Log P: 2.7515512
• Molar Refractivity: 54.834 cm^3
• Polarizability: 20.597088 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.394

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%