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

• ChemBase ID: 281040
• Molecular Formular: C12H14F3NO2
• Molecular Mass: 261.2402696
• Monoisotopic Mass: 261.09766335
• SMILES: C(=O)(Nc1c(C(C)C)cccc1)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)OCC(F)(F)F
• InChI: InChI=1S/C12H14F3NO2/c1-8(2)9-5-3-4-6-10(9)16-11(17)18-7-12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)
• InChIKey: UYRORKQILIDXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099783
• PubChem SID: 180666571
• PubChem CID: 39871401

CALCULATED PROPERTIES

• Acid pKa: 13.038334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0303526
• LogD (pH = 7.4): 4.0303516
• Log P: 4.0303526
• Molar Refractivity: 62.1855 cm^3
• Polarizability: 22.547396 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%