2-(4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 745006
• Molecular Formular: C14H16F3NO3
• Molecular Mass: 303.2769496
• Monoisotopic Mass: 303.10822804
• SMILES: C(c1cc(CN2C(CC(=O)O)COCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)11-3-1-2-10(6-11)8-18-4-5-21-9-12(18)7-13(19)20/h1-3,6,12H,4-5,7-9H2,(H,19,20)
• InChIKey: XHBRERPTLQEAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[3-(trifluoromethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• Synonyms: {4-[3-(trifluoromethyl)benzyl]morpholin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4651504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19003153
• LogD (pH = 7.4): -0.74134827
• Log P: 0.22776347
• Molar Refractivity: 70.1031 cm^3
• Polarizability: 26.425379 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -4.75
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5