methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase ID: 865006
• Molecular Formular: C16H22F3NO
• Molecular Mass: 301.3471896
• Monoisotopic Mass: 301.16534899
• SMILES: C(c1c(CN(CCC2OCCCC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCC1CCCCO1
• InChI: InChI=1S/C16H22F3NO/c1-20(10-9-14-7-4-5-11-21-14)12-13-6-2-3-8-15(13)16(17,18)19/h2-3,6,8,14H,4-5,7,9-12H2,1H3
• InChIKey: GATBSFDTCAAUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[2-(oxan-2-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• Synonyms: N-methyl-2-(tetrahydro-2H-pyran-2-yl)-N-[2-(trifluoromethyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5522133
• LogD (pH = 7.4): 2.1775331
• Log P: 3.7156086
• Molar Refractivity: 78.2955 cm^3
• Polarizability: 29.377855 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.36
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6