2,2,2-trifluoroethyl N-cyclohexylcarbamate

• ChemBase ID: 251004
• Molecular Formular: C9H14F3NO2
• Molecular Mass: 225.2081696
• Monoisotopic Mass: 225.09766335
• SMILES: C(COC(=O)NC1CCCCC1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCCC1)OCC(F)(F)F
• InChI: InChI=1S/C9H14F3NO2/c10-9(11,12)6-15-8(14)13-7-4-2-1-3-5-7/h7H,1-6H2,(H,13,14)
• InChIKey: RBZWLYFELFNTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00454651
• PubChem SID: 164306914
• PubChem CID: 15322722

CALCULATED PROPERTIES

• Acid pKa: 12.066608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5670455
• LogD (pH = 7.4): 2.5670373
• Log P: 2.5670457
• Molar Refractivity: 47.4505 cm^3
• Polarizability: 18.01574 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%