2,2,2-trifluoroethyl N-(2-methylpropyl)carbamate

• ChemBase ID: 264087
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(COC(=O)NCC(C)C)(F)(F)F
• Canonical SMILES: CC(CNC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C7H12F3NO2/c1-5(2)3-11-6(12)13-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: PZLUNMLQLSXQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2-methylpropyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2-methylpropyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(2-methylpropyl)carbamate

Database IDs

• MDL Number: MFCD21104117
• PubChem SID: 164319997
• PubChem CID: 15228012

CALCULATED PROPERTIES

• Acid pKa: 12.41124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0120783
• LogD (pH = 7.4): 2.0120745
• Log P: 2.0120783
• Molar Refractivity: 40.1805 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): 2.092

Product Information

• Purity: 95%