[2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine

• ChemBase ID: 264180
• Molecular Formular: C12H17F3N2
• Molecular Mass: 246.2719896
• Monoisotopic Mass: 246.13438321
• SMILES: C(c1ccc(cc1)CNCCN(C)C)(F)(F)F
• Canonical SMILES: CN(CCNCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N2/c1-17(2)8-7-16-9-10-3-5-11(6-4-10)12(13,14)15/h3-6,16H,7-9H2,1-2H3
• InChIKey: RGHPYGSBYHJEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine
• Synonyms: [2-(dimethylamino)ethyl]({[4-(trifluoromethyl)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD06011677
• PubChem SID: 164320090
• PubChem CID: 4030580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7915506
• LogD (pH = 7.4): 0.45869452
• 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%