2,2,2-trifluoroethyl N-(butan-2-yl)carbamate

• ChemBase ID: 264700
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(COC(=O)NC(CC)C)(F)(F)F
• Canonical SMILES: CCC(NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C7H12F3NO2/c1-3-5(2)11-6(12)13-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: CCZXUOWSNIENSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(butan-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(sec-butyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(butan-2-yl)carbamate

Database IDs

• MDL Number: MFCD14705621
• PubChem SID: 164320610
• PubChem CID: 47002264

CALCULATED PROPERTIES

• Acid pKa: 12.043283
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0636804
• LogD (pH = 7.4): 2.0636718
• Log P: 2.0636804
• Molar Refractivity: 40.1277 cm^3
• Polarizability: 15.135646 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%