2,2,2-trifluoroethyl N-(3-methoxypropyl)carbamate

• ChemBase ID: 264085
• Molecular Formular: C7H12F3NO3
• Molecular Mass: 215.1702896
• Monoisotopic Mass: 215.07692791
• SMILES: C(COC(=O)NCCCOC)(F)(F)F
• Canonical SMILES: COCCCNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C7H12F3NO3/c1-13-4-2-3-11-6(12)14-5-7(8,9)10/h2-5H2,1H3,(H,11,12)
• InChIKey: ZHZVDOIZSBWQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(3-methoxypropyl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(3-methoxypropyl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(3-methoxypropyl)carbamate

Database IDs

• MDL Number: MFCD13368203
• PubChem SID: 164319995
• PubChem CID: 47002181

CALCULATED PROPERTIES

• Acid pKa: 12.362161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7807593
• LogD (pH = 7.4): 0.78075516
• Log P: 0.78075933
• Molar Refractivity: 42.3452 cm^3
• Polarizability: 15.941845 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%