2,2,2-trifluoroethyl N-[3-(1H-imidazol-1-yl)propyl]carbamate

• ChemBase ID: 262369
• Molecular Formular: C9H12F3N3O2
• Molecular Mass: 251.2056896
• Monoisotopic Mass: 251.0881613
• SMILES: C(COC(=O)NCCCn1cncc1)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCCCn1cncc1
• InChI: InChI=1S/C9H12F3N3O2/c10-9(11,12)6-17-8(16)14-2-1-4-15-5-3-13-7-15/h3,5,7H,1-2,4,6H2,(H,14,16)
• InChIKey: DZCDRXOBROHYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(1H-imidazol-1-yl)propyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(imidazol-1-yl)propyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(1H-imidazol-1-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD13195843
• PubChem SID: 164318279
• PubChem CID: 45792043

CALCULATED PROPERTIES

• Acid pKa: 12.407637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20182551
• LogD (pH = 7.4): 0.66599154
• Log P: 0.73466176
• Molar Refractivity: 53.2422 cm^3
• Polarizability: 19.701666 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%