N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

• ChemBase ID: 275124
• Molecular Formular: C13H11F3N2O
• Molecular Mass: 268.2344496
• Monoisotopic Mass: 268.08234764
• SMILES: C(c1cnc(Oc2ccc(NC)cc2)cc1)(F)(F)F
• Canonical SMILES: CNc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O/c1-17-10-3-5-11(6-4-10)19-12-7-2-9(8-18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: AMPKCSDOQIIDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• IUPAC Traditional name: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline
• Synonyms: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}aniline

Database IDs

• MDL Number: MFCD12857283
• PubChem SID: 164331034
• PubChem CID: 54593529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0776482
• LogD (pH = 7.4): 3.1991518
• Log P: 3.2009447
• Molar Refractivity: 66.6229 cm^3
• Polarizability: 23.831898 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.272

Product Information

• Purity: 95%