1-N-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine

• ChemBase ID: 229570
• Molecular Formular: C9H11F3N2O2S
• Molecular Mass: 268.2560496
• Monoisotopic Mass: 268.04933326
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc(c(cc1)NCC)N
• Canonical SMILES: CCNc1ccc(cc1N)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3
• InChIKey: ZMFHNBBXTFOMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
• Synonyms: N*1*-Ethyl-4-trifluoromethanesulfonyl-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD00651907
• PubChem SID: 164285480
• PubChem CID: 703518

CALCULATED PROPERTIES

• Acid pKa: 19.619047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9219376
• LogD (pH = 7.4): 1.9226165
• Log P: 1.9226251
• Molar Refractivity: 59.5344 cm^3
• Polarizability: 21.77657 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%