2,2,2-trifluoroethyl N-(1-methoxypropan-2-yl)carbamate

• ChemBase ID: 262380
• Molecular Formular: C7H12F3NO3
• Molecular Mass: 215.1702896
• Monoisotopic Mass: 215.07692791
• SMILES: C(COC(=O)NC(COC)C)(F)(F)F
• Canonical SMILES: COCC(NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C7H12F3NO3/c1-5(3-13-2)11-6(12)14-4-7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: QLVBBWUJIHKRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1-methoxypropan-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1-methoxypropan-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1-methoxypropan-2-yl)carbamate

Database IDs

• MDL Number: MFCD16817391
• PubChem SID: 164318290
• PubChem CID: 50989295

CALCULATED PROPERTIES

• Acid pKa: 11.245397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1373739
• LogD (pH = 7.4): 1.1373197
• Log P: 1.1373746
• Molar Refractivity: 41.8986 cm^3
• Polarizability: 15.941845 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%