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

• ChemBase ID: 100265
• Molecular Formular: C13H11F3N2
• Molecular Mass: 252.2350496
• Monoisotopic Mass: 252.08743302
• SMILES: n1cc(ccc1c1ccc(cc1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
• InChIKey: XQAJYHFQYZEWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanamine
• IUPAC Traditional name: {4-[5-(trifluoromethyl)pyridin-2-yl]phenyl}methanamine
• Synonyms: 4-[5-(Trifluoromethyl)pyridin-2-yl]benzylamine; 2-[4-(Aminomethyl)phenyl]-5-(trifluoromethyl)pyridine; {4-[5-(Trifluoromethyl)pyridin-2-yl]phenyl}methylamine 97%; {4-[5-(trifluoromethyl)pyrid-2-yl]phenyl}methylamine

Database IDs

• CAS Number: 906352-74-7
• MDL Number: MFCD09817478
• PubChem SID: 162086366
• PubChem CID: 24229534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19221213
• LogD (pH = 7.4): 0.7960251
• Log P: 2.792266
• Molar Refractivity: 63.1124 cm^3
• Polarizability: 24.667282 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108.5-110°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 97%