N-methyl-2-(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 242952
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: n1c(C(F)(F)F)cc(c2c1cccc2)NC
• Canonical SMILES: CNc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-15-9-6-10(11(12,13)14)16-8-5-3-2-4-7(8)9/h2-6H,1H3,(H,15,16)
• InChIKey: NHDVBUOOPYSGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: N-methyl-2-(trifluoromethyl)quinolin-4-amine
• Synonyms: N-methyl-2-(trifluoromethyl)quinolin-4-amine

Database IDs

• MDL Number: MFCD16662625
• PubChem SID: 164298862
• PubChem CID: 60716331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8145683
• LogD (pH = 7.4): 2.8666697
• Log P: 2.8673775
• Molar Refractivity: 55.7748 cm^3
• Polarizability: 20.903687 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.612

Product Information

• Purity: 95%