[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine

• ChemBase ID: 101680
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: C(Oc1cc(c(cc1)OC)CN)(F)(F)F
• Canonical SMILES: NCc1cc(ccc1OC)OC(F)(F)F
• InChI: InChI=1S/C9H10F3NO2/c1-14-8-3-2-7(4-6(8)5-13)15-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: JGFONUZHXXBGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
• Synonyms: 2-(Methoxy)-5-(trifluoromethoxy)benzylamine; (2-Methoxy-5-(trifluoromethoxy)phenyl)methanamine

Database IDs

• CAS Number: 771582-58-2
• MDL Number: MFCD04972912
• PubChem SID: 162088863
• PubChem CID: 23192118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4834421
• LogD (pH = 7.4): 0.93715686
• Log P: 2.3724546
• Molar Refractivity: 44.0649 cm^3
• Polarizability: 18.137894 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%