3-(trifluoromethyl)-3H-imidazo[4,5-f]quinolin-2-amine

• ChemBase ID: 97489
• Molecular Formular: C11H7F3N4
• Molecular Mass: 252.1952896
• Monoisotopic Mass: 252.0622809
• SMILES: n1c(n(c2c1c1c(nccc1)cc2)C(F)(F)F)N
• Canonical SMILES: Nc1nc2c(n1C(F)(F)F)ccc1c2cccn1
• InChI: InChI=1S/C11H7F3N4/c12-11(13,14)18-8-4-3-7-6(2-1-5-16-7)9(8)17-10(18)15/h1-5H,(H2,15,17)
• InChIKey: GPRQKZYKVMLCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-3H-imidazo[4,5-f]quinolin-2-amine
• IUPAC Traditional name: 3-(trifluoromethyl)imidazo[4,5-f]quinolin-2-amine
• Synonyms: 2-Amino-3-(trifluoromethyl)-3H-imidazo[4,5-f]quinoline

Database IDs

• MDL Number: MFCD03094623
• PubChem SID: 162084096
• PubChem CID: 26985786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0606935
• LogD (pH = 7.4): 3.0096054
• Log P: 3.0849416
• Molar Refractivity: 54.5673 cm^3
• Polarizability: 23.385994 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true