2-methoxy-1-(3,4,5-trifluorophenyl)ethan-1-amine

• ChemBase ID: 246865
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: c1(c(cc(cc1F)C(N)COC)F)F
• Canonical SMILES: COCC(c1cc(F)c(c(c1)F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-14-4-8(13)5-2-6(10)9(12)7(11)3-5/h2-3,8H,4,13H2,1H3
• InChIKey: XWXXMFALIKKIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(3,4,5-trifluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-methoxy-1-(3,4,5-trifluorophenyl)ethanamine
• Synonyms: 2-methoxy-1-(3,4,5-trifluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD18657905
• PubChem SID: 164302775
• PubChem CID: 71758093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2637627
• LogD (pH = 7.4): 0.23616911
• Log P: 1.5399116
• Molar Refractivity: 45.8943 cm^3
• Polarizability: 17.280718 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%