N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide

• ChemBase ID: 335374
• Molecular Formular: C8H17F3N2O2S
• Molecular Mass: 262.2929896
• Monoisotopic Mass: 262.09628345
• SMILES: S(=O)(=O)(N(CCNC(CC(F)(F)F)C)C)C
• Canonical SMILES: CC(CC(F)(F)F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C8H17F3N2O2S/c1-7(6-8(9,10)11)12-4-5-13(2)16(3,14)15/h7,12H,4-6H2,1-3H3
• InChIKey: JOZOCMKXWJQBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-{2-[(3,3,3-trifluoro-1-methylpropyl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6274822
• LogD (pH = 7.4): -0.8905563
• Log P: 0.13209014
• Molar Refractivity: 54.9054 cm^3
• Polarizability: 21.805803 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -1.66
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5