2,2,2-trifluoroethyl N-butylcarbamate

• ChemBase ID: 251009
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(COC(=O)NCCCC)(F)(F)F
• Canonical SMILES: CCCCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C7H12F3NO2/c1-2-3-4-11-6(12)13-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
• InChIKey: LUKNAHZXMMZIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444087
• PubChem SID: 164306919
• PubChem CID: 16226837

CALCULATED PROPERTIES

• Acid pKa: 12.543746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.091674
• LogD (pH = 7.4): 2.0916715
• Log P: 2.091674
• Molar Refractivity: 40.3099 cm^3
• Polarizability: 15.135646 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%