2-(6-{[2-(trifluoromethyl)phenyl]methyl}pyridin-2-yl)morpholine

• ChemBase ID: 62361
• Molecular Formular: C17H17F3N2O
• Molecular Mass: 322.3248896
• Monoisotopic Mass: 322.12929783
• SMILES: C(c1c(Cc2nc(C3OCCNC3)ccc2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1Cc1cccc(n1)C1CNCCO1)(F)F
• InChI: InChI=1S/C17H17F3N2O/c18-17(19,20)14-6-2-1-4-12(14)10-13-5-3-7-15(22-13)16-11-21-8-9-23-16/h1-7,16,21H,8-11H2
• InChIKey: KDXVJQXQVXHLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-{[2-(trifluoromethyl)phenyl]methyl}pyridin-2-yl)morpholine
• IUPAC Traditional name: 2-(6-{[2-(trifluoromethyl)phenyl]methyl}pyridin-2-yl)morpholine
• Synonyms: 2-[6-(2-Trifluoromethyl-benzyl)-pyridin-2-yl]-morpholine

Database IDs

• MDL Number: MFCD21605938
• PubChem SID: 162028100
• PubChem CID: 66509351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9529021
• LogD (pH = 7.4): 2.6678805
• Log P: 3.2324085
• Molar Refractivity: 80.7338 cm^3
• Polarizability: 30.645657 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false