2,2,2-trifluoroethyl N-(2-oxoazepan-3-yl)carbamate

• ChemBase ID: 269022
• Molecular Formular: C9H13F3N2O3
• Molecular Mass: 254.2063296
• Monoisotopic Mass: 254.08782695
• SMILES: C1(=O)C(NC(=O)OCC(F)(F)F)CCCCN1
• Canonical SMILES: O=C(NC1CCCCNC1=O)OCC(F)(F)F
• InChI: InChI=1S/C9H13F3N2O3/c10-9(11,12)5-17-8(16)14-6-3-1-2-4-13-7(6)15/h6H,1-5H2,(H,13,15)(H,14,16)
• InChIKey: PUSDFCJDZUCMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13615388
• PubChem SID: 164324932
• PubChem CID: 45835088

CALCULATED PROPERTIES

• Acid pKa: 10.57538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7248111
• LogD (pH = 7.4): 0.72455746
• Log P: 0.7248143
• Molar Refractivity: 51.1271 cm^3
• Polarizability: 19.411251 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.849

Product Information

• Purity: 95%