{[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine

• ChemBase ID: 261547
• Molecular Formular: C12H16F3NO
• Molecular Mass: 247.2567496
• Monoisotopic Mass: 247.1183988
• SMILES: c1(c(cc(cc1C)CNC)C)OCC(F)(F)F
• Canonical SMILES: CNCc1cc(C)c(c(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C12H16F3NO/c1-8-4-10(6-16-3)5-9(2)11(8)17-7-12(13,14)15/h4-5,16H,6-7H2,1-3H3
• InChIKey: YVLIDZHXBCPNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine
• Synonyms: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD11629853
• PubChem SID: 164317457
• PubChem CID: 43276667

CALCULATED PROPERTIES

• Acid pKa: 19.858267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16227442
• LogD (pH = 7.4): 1.1276025
• Log P: 3.3558624
• Molar Refractivity: 61.3017 cm^3
• Polarizability: 22.657635 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%