2,2,2-trifluoroethyl N-cyclopropylcarbamate

• ChemBase ID: 252167
• Molecular Formular: C6H8F3NO2
• Molecular Mass: 183.1284296
• Monoisotopic Mass: 183.05071316
• SMILES: C(COC(=O)NC1CC1)(F)(F)F
• Canonical SMILES: O=C(NC1CC1)OCC(F)(F)F
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)3-12-5(11)10-4-1-2-4/h4H,1-3H2,(H,10,11)
• InChIKey: RLMJVVPIHYUJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08246138
• PubChem SID: 164308077
• PubChem CID: 9207825

CALCULATED PROPERTIES

• Acid pKa: 11.557802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2333393
• LogD (pH = 7.4): 1.2333128
• Log P: 1.2333397
• Molar Refractivity: 33.6475 cm^3
• Polarizability: 12.7173605 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%