2,2,2-trifluoroethyl N-benzylcarbamate

• ChemBase ID: 251332
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(COC(=O)NCc1ccccc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-16-9(15)14-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
• InChIKey: KKYIEPKFJPKUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444091
• PubChem SID: 164307242
• PubChem CID: 9397960

CALCULATED PROPERTIES

• Acid pKa: 11.545028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4922478
• LogD (pH = 7.4): 2.4922206
• Log P: 2.4922483
• Molar Refractivity: 51.0489 cm^3
• Polarizability: 19.028824 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%