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

• ChemBase ID: 259990
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(COC(=O)NC(C)C)(F)(F)F
• Canonical SMILES: CC(NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C6H10F3NO2/c1-4(2)10-5(11)12-3-6(7,8)9/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: TZJZNKOMAYWGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-isopropylcarbamate
• Synonyms: 2,2,2-trifluoroethyl N-(propan-2-yl)carbamate

Database IDs

• MDL Number: MFCD12197093
• PubChem SID: 164315900
• PubChem CID: 40097458

CALCULATED PROPERTIES

• Acid pKa: 11.976888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.541158
• LogD (pH = 7.4): 1.541148
• Log P: 1.5411581
• Molar Refractivity: 35.6037 cm^3
• Polarizability: 13.373562 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%