2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 233608
• Molecular Formular: C14H16ClF3N2O2
• Molecular Mass: 336.7372496
• Monoisotopic Mass: 336.0852401
• SMILES: c1(NC(=O)C(Cl)C)c(N2CCOCC2)ccc(C(F)(F)F)c1
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O2/c1-9(15)13(21)19-11-8-10(14(16,17)18)2-3-12(11)20-4-6-22-7-5-20/h2-3,8-9H,4-7H2,1H3,(H,19,21)
• InChIKey: CUEWKBIHPPSWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD05263163
• PubChem SID: 164289518
• PubChem CID: 3822737

CALCULATED PROPERTIES

• Acid pKa: 12.818096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0844555
• LogD (pH = 7.4): 3.0844545
• Log P: 3.0844562
• Molar Refractivity: 79.6449 cm^3
• Polarizability: 28.633797 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%