2,2,2-trifluoroethyl N-propylcarbamate

• ChemBase ID: 251010
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(COC(=O)NCCC)(F)(F)F
• Canonical SMILES: CCCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H10F3NO2/c1-2-3-10-5(11)12-4-6(7,8)9/h2-4H2,1H3,(H,10,11)
• InChIKey: BFYOBCWOAKHJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-propylcarbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-propylcarbamate
• Synonyms: 2,2,2-trifluoroethyl N-propylcarbamate

Database IDs

• MDL Number: MFCD14705549
• PubChem SID: 164306920
• PubChem CID: 47002114

CALCULATED PROPERTIES

• Acid pKa: 12.37802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6471055
• LogD (pH = 7.4): 1.6471014
• Log P: 1.6471055
• Molar Refractivity: 35.7089 cm^3
• Polarizability: 13.373562 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%