2-[4-(trifluoromethoxy)phenyl]ethan-1-amine

• ChemBase ID: 179980
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: NCCc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: NCCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5-6,13H2
• InChIKey: HHLGARPFXWIYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]ethanamine
• Synonyms: {2-[4-(Trifluoromethoxy)phenyl]ethyl}amine; 2-(4-(Trifluoromethoxy)phenyl)ethanamine; 2-[4-(trifluoromethoxy)phenyl]ethan-1-amine; 4-(TrifluoroMethoxy)phenylethylaMine

Database IDs

• CAS Number: 123195-23-3; 170015-99-3
• MDL Number: MFCD06212783
• PubChem SID: 164235890
• PubChem CID: 10632040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19151919
• LogD (pH = 7.4): 0.5072263
• Log P: 2.818787
• Molar Refractivity: 42.3567 cm^3
• Polarizability: 17.304895 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%; 95+%; 97%