2,2,2-trifluoroethyl N,N-dimethylcarbamate

• ChemBase ID: 252274
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: C(=O)(OCC(F)(F)F)N(C)C
• Canonical SMILES: CN(C(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C5H8F3NO2/c1-9(2)4(10)11-3-5(6,7)8/h3H2,1-2H3
• InChIKey: ZZDGUXZHFOUZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N,N-dimethylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N,N-dimethylcarbamate
• Synonyms: 2,2,2-trifluoroethyl dimethylcarbamate

Database IDs

• CAS Number: 407-43-2
• MDL Number: MFCD08444253
• PubChem SID: 164308184
• PubChem CID: 15396532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9914512
• LogD (pH = 7.4): 0.9914512
• Log P: 0.9914512
• Molar Refractivity: 31.333 cm^3
• Polarizability: 11.6269245 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%