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

• ChemBase ID: 254630
• Molecular Formular: C13H14ClF3N2O2
• Molecular Mass: 322.7106696
• Monoisotopic Mass: 322.06959004
• SMILES: c1(c(N2CCOCC2)ccc(C(F)(F)F)c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O2/c14-8-12(20)18-10-7-9(13(15,16)17)1-2-11(10)19-3-5-21-6-4-19/h1-2,7H,3-6,8H2,(H,18,20)
• InChIKey: CHHVXNFINXFJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02342279
• PubChem SID: 164310540
• PubChem CID: 2362598

CALCULATED PROPERTIES

• Acid pKa: 12.928946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5156913
• LogD (pH = 7.4): 2.5156906
• Log P: 2.515692
• Molar Refractivity: 75.151 cm^3
• Polarizability: 26.832882 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 157°C
• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%