2,2,2-trifluoroethyl N-(4-tert-butylphenyl)carbamate

• ChemBase ID: 281163
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: C(COC(=O)Nc1ccc(C(C)(C)C)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)OCC(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-12(2,3)9-4-6-10(7-5-9)17-11(18)19-8-13(14,15)16/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: ATNHESAJBLNPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(4-tert-butylphenyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(4-tert-butylphenyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 4-tert-butylphenylcarbamate

Database IDs

• MDL Number: MFCD11099875
• PubChem SID: 180666694
• PubChem CID: 39871572

CALCULATED PROPERTIES

• Acid pKa: 13.1355915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3304
• LogD (pH = 7.4): 4.330399
• Log P: 4.3304
• Molar Refractivity: 66.6606 cm^3
• Polarizability: 24.352144 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.23

Product Information

• Purity: 95%