1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide

• ChemBase ID: 179110
• Molecular Formular: C19H38F3NO2S
• Molecular Mass: 401.5707296
• Monoisotopic Mass: 401.25753512
• SMILES: C(CC(CCN(CCC(CC(C)(C)C)C)S(=O)(=O)C(F)(F)F)C)(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCN(S(=O)(=O)C(F)(F)F)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C19H38F3NO2S/c1-15(13-17(3,4)5)9-11-23(26(24,25)19(20,21)22)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
• InChIKey: MGKIYGVCNYCAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N,N-bis(3,5,5-trimethylhexyl)methanesulfonamide
• Synonyms: N-Trifluoromethylsulfonyl-N,N-di(3,5,5-trimethylhexyl)amine

Database IDs

• PubChem SID: 164235020
• PubChem CID: 71752768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.1947565
• LogD (pH = 7.4): 7.1947565
• Log P: 7.1947565
• Molar Refractivity: 101.6065 cm^3
• Polarizability: 40.22902 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - T791795

Used in the preparation of N-nitrosoamines series.