2,2,2-trifluoroethyl N-[3-chloro-2-(morpholin-4-yl)phenyl]carbamate

• ChemBase ID: 264736
• Molecular Formular: C13H14ClF3N2O3
• Molecular Mass: 338.7100696
• Monoisotopic Mass: 338.06450466
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cccc1Cl)N1CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1N1CCOCC1)Cl)OCC(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O3/c14-9-2-1-3-10(11(9)19-4-6-21-7-5-19)18-12(20)22-8-13(15,16)17/h1-3H,4-8H2,(H,18,20)
• InChIKey: LYTFMFFLWOPWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-chloro-2-(morpholin-4-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-chloro-2-(morpholin-4-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-chloro-2-(morpholin-4-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD21602403
• PubChem SID: 164320646
• PubChem CID: 71758727

CALCULATED PROPERTIES

• Acid pKa: 12.785687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2789316
• LogD (pH = 7.4): 3.27893
• Log P: 3.2789316
• Molar Refractivity: 76.3026 cm^3
• Polarizability: 27.674736 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%