2,2,2-trifluoroethyl N-(4-phenylphenyl)carbamate

• ChemBase ID: 280747
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: C(COC(=O)Nc1ccc(c2ccccc2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccccc1)OCC(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c16-15(17,18)10-21-14(20)19-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
• InChIKey: UQCXNFBXKZNZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-phenylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-phenylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4-phenylphenyl)carbamate

Database IDs

• MDL Number: MFCD20441590
• PubChem SID: 180666278
• PubChem CID: 54595366

CALCULATED PROPERTIES

• Acid pKa: 13.004732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.432569
• LogD (pH = 7.4): 4.432568
• Log P: 4.432569
• Molar Refractivity: 73.1309 cm^3
• Polarizability: 27.842955 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 4.292

Product Information

• Purity: 95%