N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide

• ChemBase ID: 654511
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: C(c1cc(CCNC(=O)C2OCCNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CNCCO1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)11-3-1-2-10(8-11)4-5-19-13(20)12-9-18-6-7-21-12/h1-3,8,12,18H,4-7,9H2,(H,19,20)
• InChIKey: KNFQIOXPYCIDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide
• Synonyms: N-{2-[3-(trifluoromethyl)phenyl]ethyl}morpholine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.61
• LOG S: -1.93
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.60739064
• LogD (pH = 7.4): 1.0890845
• Log P: 1.5862769
• Molar Refractivity: 71.658 cm^3
• Polarizability: 27.059097 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.496971
• H Acceptors: 3