(2,2-difluoroethyl)(2-methanesulfonylethyl)amine

• ChemBase ID: 237902
• Molecular Formular: C5H11F2NO2S
• Molecular Mass: 187.2081464
• Monoisotopic Mass: 187.04785604
• SMILES: S(=O)(=O)(CCNCC(F)F)C
• Canonical SMILES: FC(CNCCS(=O)(=O)C)F
• InChI: InChI=1S/C5H11F2NO2S/c1-11(9,10)3-2-8-4-5(6)7/h5,8H,2-4H2,1H3
• InChIKey: AKHJHIDMIXHVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-difluoroethyl)(2-methanesulfonylethyl)amine
• IUPAC Traditional name: (2,2-difluoroethyl)(2-methanesulfonylethyl)amine
• Synonyms: (2,2-difluoroethyl)(2-methanesulfonylethyl)amine

Database IDs

• MDL Number: MFCD12807518
• PubChem SID: 164293812
• PubChem CID: 60922396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4699078
• LogD (pH = 7.4): -1.0557811
• Log P: -1.0468502
• Molar Refractivity: 37.3212 cm^3
• Polarizability: 15.342264 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.762

Product Information

• Purity: 95%