methyl({4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methyl)amine

• ChemBase ID: 100266
• Molecular Formular: C14H13F3N2
• Molecular Mass: 266.2616296
• Monoisotopic Mass: 266.10308309
• SMILES: n1cc(ccc1c1ccc(cc1)CNC)C(F)(F)F
• Canonical SMILES: CNCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2/c1-18-8-10-2-4-11(5-3-10)13-7-6-12(9-19-13)14(15,16)17/h2-7,9,18H,8H2,1H3
• InChIKey: LCAGYYAWWFGGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: methyl({4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methyl)amine
• Synonyms: N-methyl-4-[5-(trifluoromethyl)pyrid-2-yl]benzylamine; N-Methyl-4-[5-(trifluoromethyl)pyridin-2-yl]benzylamine 97%

Database IDs

• CAS Number: 884507-35-1
• MDL Number: MFCD09817481
• PubChem SID: 162086367
• PubChem CID: 24229537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.042419445
• LogD (pH = 7.4): 1.1007102
• Log P: 3.2248464
• Molar Refractivity: 67.887 cm^3
• Polarizability: 26.499104 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-90.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%