(2-methoxyethyl)({1-[3-(trifluoromethyl)phenyl]ethyl})amine

• ChemBase ID: 255561
• Molecular Formular: C12H16F3NO
• Molecular Mass: 247.2567496
• Monoisotopic Mass: 247.1183988
• SMILES: C(c1cc(C(NCCOC)C)ccc1)(F)(F)F
• Canonical SMILES: COCCNC(c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H16F3NO/c1-9(16-6-7-17-2)10-4-3-5-11(8-10)12(13,14)15/h3-5,8-9,16H,6-7H2,1-2H3
• InChIKey: MMSRMJPVYUOYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({1-[3-(trifluoromethyl)phenyl]ethyl})amine
• IUPAC Traditional name: (2-methoxyethyl)({1-[3-(trifluoromethyl)phenyl]ethyl})amine
• Synonyms: (2-methoxyethyl)({1-[3-(trifluoromethyl)phenyl]ethyl})amine

Database IDs

• MDL Number: MFCD11139382
• PubChem SID: 164311471
• PubChem CID: 43177261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2754508
• LogD (pH = 7.4): 1.169268
• Log P: 2.7790427
• Molar Refractivity: 60.742 cm^3
• Polarizability: 22.797308 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%