2,2,2-trifluoroethyl N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate

• ChemBase ID: 251334
• Molecular Formular: C16H21F3N2O3
• Molecular Mass: 346.3447496
• Monoisotopic Mass: 346.1504272
• SMILES: C(COC(=O)NCC(N1CCCC1)c1ccc(cc1)OC)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)C(N1CCCC1)CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3/c1-23-13-6-4-12(5-7-13)14(21-8-2-3-9-21)10-20-15(22)24-11-16(17,18)19/h4-7,14H,2-3,8-11H2,1H3,(H,20,22)
• InChIKey: OJMAOEAKLWXYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl 2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethylcarbamate

Database IDs

• MDL Number: MFCD07685907
• PubChem SID: 164307244
• PubChem CID: 16226847

CALCULATED PROPERTIES

• Acid pKa: 12.09112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33335644
• LogD (pH = 7.4): 2.0994234
• Log P: 2.818786
• Molar Refractivity: 82.7424 cm^3
• Polarizability: 31.4464 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.612

Product Information

• Purity: 95%