[(4-methoxyphenyl)methyl](2,2,2-trifluoroethyl)amine

• ChemBase ID: 250333
• Molecular Formular: C10H12F3NO
• Molecular Mass: 219.2035896
• Monoisotopic Mass: 219.08709867
• SMILES: C(F)(F)(F)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC(F)(F)F
• InChI: InChI=1S/C10H12F3NO/c1-15-9-4-2-8(3-5-9)6-14-7-10(11,12)13/h2-5,14H,6-7H2,1H3
• InChIKey: BGTAFXTUDODNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](2,2,2-trifluoroethyl)amine
• Synonyms: N-(4-methoxybenzyl)-N-(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD07345656
• PubChem SID: 164306243
• PubChem CID: 7130936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.262619
• LogD (pH = 7.4): 2.3281171
• Log P: 2.3290195
• Molar Refractivity: 51.2193 cm^3
• Polarizability: 19.173664 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%