[2-(dimethylamino)ethyl]({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase ID: 265261
• Molecular Formular: C12H17F3N2
• Molecular Mass: 246.2719896
• Monoisotopic Mass: 246.13438321
• SMILES: C(c1cc(CNCCN(C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(CCNCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N2/c1-17(2)7-6-16-9-10-4-3-5-11(8-10)12(13,14)15/h3-5,8,16H,6-7,9H2,1-2H3
• InChIKey: FYGSTEFVMGKXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045690
• PubChem SID: 164321171
• PubChem CID: 16773347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7818539
• LogD (pH = 7.4): 0.4878449
• Log P: 2.4280877
• Molar Refractivity: 63.2988 cm^3
• Polarizability: 23.573055 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%