2,2,2-trifluoroethyl N-pentylcarbamate

• ChemBase ID: 264489
• Molecular Formular: C8H14F3NO2
• Molecular Mass: 213.1974696
• Monoisotopic Mass: 213.09766335
• SMILES: C(COC(=O)NCCCCC)(F)(F)F
• Canonical SMILES: CCCCCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H14F3NO2/c1-2-3-4-5-12-7(13)14-6-8(9,10)11/h2-6H2,1H3,(H,12,13)
• InChIKey: LKXHYLJLWMAHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368231
• PubChem SID: 164320399
• PubChem CID: 15322715

CALCULATED PROPERTIES

• Acid pKa: 12.699421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5362427
• LogD (pH = 7.4): 2.5362408
• Log P: 2.5362427
• Molar Refractivity: 44.9109 cm^3
• Polarizability: 16.909866 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%