2,2,2-trifluoroethyl N-(prop-2-en-1-yl)carbamate

• ChemBase ID: 266998
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C(COC(=O)NCC=C)(F)(F)F
• Canonical SMILES: C=CCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c1-2-3-10-5(11)12-4-6(7,8)9/h2H,1,3-4H2,(H,10,11)
• InChIKey: ZTMVEWXRERMAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(prop-2-en-1-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(prop-2-en-1-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(prop-2-en-1-yl)carbamate

Database IDs

• MDL Number: MFCD16547531
• PubChem SID: 164322908
• PubChem CID: 47002895

CALCULATED PROPERTIES

• Acid pKa: 11.436773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4990245
• LogD (pH = 7.4): 1.4989896
• Log P: 1.499025
• Molar Refractivity: 35.599 cm^3
• Polarizability: 13.114719 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%