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

• ChemBase ID: 258271
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: C(COc1cc(CN)ccc1)(F)(F)F
• Canonical SMILES: NCc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)6-14-8-3-1-2-7(4-8)5-13/h1-4H,5-6,13H2
• InChIKey: MEIZZCDBWUDKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048438
• PubChem SID: 164314181
• PubChem CID: 16776002

CALCULATED PROPERTIES

• Acid pKa: 19.85877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0836409
• LogD (pH = 7.4): -0.086641595
• Log P: 1.8964392
• Molar Refractivity: 46.4447 cm^3
• Polarizability: 17.369076 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%