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

• ChemBase ID: 98964
• Molecular Formular: C9H10F3NO2
• Molecular Mass: 221.1764096
• Monoisotopic Mass: 221.06636323
• SMILES: NCc1c(cc(cc1)OC)OC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC(F)(F)F)CN
• InChI: InChI=1S/C9H10F3NO2/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-4H,5,13H2,1H3
• InChIKey: OELQVMJFQLWLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-2-(trifluoromethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-methoxy-2-(trifluoromethoxy)phenyl]methanamine
• Synonyms: [4-Methoxy-2-(trifluoromethoxy)phenyl]methylamine; 4-Methoxy-2-(trifluoromethoxy)benzylamine

Database IDs

• PubChem SID: 162105221
• PubChem CID: 45933740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5061808
• LogD (pH = 7.4): 0.86966825
• Log P: 2.3724546
• Molar Refractivity: 44.0649 cm^3
• Polarizability: 18.138609 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under inert gas