2-methyl-7-(trifluoromethyl)quinolin-4-amine

• ChemBase ID: 99523
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: n1c(cc(c2ccc(cc12)C(F)(F)F)N)C
• Canonical SMILES: Cc1cc(N)c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-6-4-9(15)8-3-2-7(11(12,13)14)5-10(8)16-6/h2-5H,1H3,(H2,15,16)
• InChIKey: XOCNDKPCAIPSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(trifluoromethyl)quinolin-4-amine
• IUPAC Traditional name: 2-methyl-7-(trifluoromethyl)quinolin-4-amine
• Synonyms: 2-Methyl-7-(trifluoromethyl)quinolin-4-amine; 4-Amino-7-(trifluoromethyl)quinaldine; 4-Amino-2-methyl-7-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 917562-00-6
• MDL Number: MFCD01870545
• PubChem SID: 162085786
• PubChem CID: 17039644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54197013
• LogD (pH = 7.4): 1.3835074
• Log P: 2.3111932
• Molar Refractivity: 55.2449 cm^3
• Polarizability: 20.826664 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%