2,2,2-trifluoroethyl N-[4-(propan-2-yl)phenyl]carbamate

• ChemBase ID: 281144
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(COC(=O)Nc1ccc(cc1)C(C)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C12H14F3NO2/c1-8(2)9-3-5-10(6-4-9)16-11(17)18-7-12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)
• InChIKey: LMCRAOMXMABBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[4-(propan-2-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-isopropylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-isopropylphenylcarbamate

Database IDs

• MDL Number: MFCD11099853
• PubChem SID: 180666675
• PubChem CID: 39871533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0303526
• LogD (pH = 7.4): 4.030352
• Log P: 4.0303526
• Molar Refractivity: 62.1855 cm^3
• Polarizability: 22.546469 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.1484785

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%