2,2,2-trifluoroethyl N-(2-cyanophenyl)carbamate

• ChemBase ID: 262642
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: C(=O)(Nc1c(C#N)cccc1)OCC(F)(F)F
• Canonical SMILES: N#Cc1ccccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)6-17-9(16)15-8-4-2-1-3-7(8)5-14/h1-4H,6H2,(H,15,16)
• InChIKey: LFYQAFBHFCLZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-cyanophenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-cyanophenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-cyanophenyl)carbamate

Database IDs

• MDL Number: MFCD05264734
• PubChem SID: 164318552
• PubChem CID: 2084102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6414397
• LogD (pH = 7.4): 2.6414337
• Log P: 2.6414397
• Molar Refractivity: 53.7163 cm^3
• Polarizability: 19.104666 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.232609

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%