methyl({[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methyl})amine

• ChemBase ID: 101389
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: C(c1cc(c(N2CCOCC2)cc1)CNC)(F)(F)F
• Canonical SMILES: CNCc1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c1-17-9-10-8-11(13(14,15)16)2-3-12(10)18-4-6-19-7-5-18/h2-3,8,17H,4-7,9H2,1H3
• InChIKey: UAZNBBVDDCKGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: N-methyl-2-morpholino-5-(trifluoromethyl)benzylamine

Database IDs

• CAS Number: 886851-52-1
• MDL Number: MFCD09025891
• PubChem SID: 162087933
• PubChem CID: 18525888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.817988
• LogD (pH = 7.4): 0.4901328
• Log P: 2.2989864
• Molar Refractivity: 68.7828 cm^3
• Polarizability: 25.082476 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%