[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine

• ChemBase ID: 256673
• Molecular Formular: C10H12F3NO2
• Molecular Mass: 235.2029896
• Monoisotopic Mass: 235.08201329
• SMILES: C(COc1c(cc(cc1)CN)OC)(F)(F)F
• Canonical SMILES: COc1cc(CN)ccc1OCC(F)(F)F
• InChI: InChI=1S/C10H12F3NO2/c1-15-9-4-7(5-14)2-3-8(9)16-6-10(11,12)13/h2-4H,5-6,14H2,1H3
• InChIKey: GOMQIGOCZXUMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
• Synonyms: 1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD09049307
• PubChem SID: 164312583
• PubChem CID: 16776854

CALCULATED PROPERTIES

• Acid pKa: 19.856316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.241163
• LogD (pH = 7.4): -0.24314319
• Log P: 1.738768
• Molar Refractivity: 52.9079 cm^3
• Polarizability: 19.934752 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%