[2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine

• ChemBase ID: 122758
• Molecular Formular: C12H16F3NO2
• Molecular Mass: 263.2561496
• Monoisotopic Mass: 263.11331342
• SMILES: C(F)(F)(F)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC(F)(F)F)ccc1OC
• InChI: InChI=1S/C12H16F3NO2/c1-17-10-4-3-9(7-11(10)18-2)5-6-16-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
• InChIKey: UHWRNUXDCOQKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](2,2,2-trifluoroethyl)amine
• Synonyms: N-(3,4-dimethoxyphenethyl)-2,2,2-trifluoroethanamine

Database IDs

• PubChem SID: 162217111
• PubChem CID: 12572873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.299332
• LogD (pH = 7.4): 2.4575682
• Log P: 2.4600096
• Molar Refractivity: 62.4375 cm^3
• Polarizability: 23.479023 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true