N-benzyl-2-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 54700
• Molecular Formular: C13H11F3N2
• Molecular Mass: 252.2350496
• Monoisotopic Mass: 252.08743302
• SMILES: C(c1cc(NCc2ccccc2)ccn1)(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)NCc1ccccc1)(F)F
• InChI: InChI=1S/C13H11F3N2/c14-13(15,16)12-8-11(6-7-17-12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
• InChIKey: DKGTZUMOPIOEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: N-benzyl-2-(trifluoromethyl)pyridin-4-amine
• Synonyms: N-Benzyl-2-(trifluoromethyl)pyridin-4-amine; N-Benzyl-2-(trifluoromethyl)pyridin-4-amine; N-[2-(Trifluoromethyl)pyridin-4-yl]benzylamine; 4-(Benzylamino)-2-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD18803520
• PubChem SID: 162059463
• PubChem CID: 53396383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0690336
• LogD (pH = 7.4): 3.2142854
• Log P: 3.2165234
• Molar Refractivity: 64.3092 cm^3
• Polarizability: 23.030172 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%