6-methyl-1-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one hydrochloride

• ChemBase ID: 62239
• Molecular Formular: C16H18ClF3N2O
• Molecular Mass: 346.7751296
• Monoisotopic Mass: 346.10597555
• SMILES: n1(c(cc(=O)c2c1ccc(c2)C)C(F)(F)F)CC1NCCC1.Cl
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(n2CC1CCCN1)C(F)(F)F.Cl
• InChI: InChI=1S/C16H17F3N2O.ClH/c1-10-4-5-13-12(7-10)14(22)8-15(16(17,18)19)21(13)9-11-3-2-6-20-11;/h4-5,7-8,11,20H,2-3,6,9H2,1H3;1H
• InChIKey: SFOVNCQLAOOKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)-1,4-dihydroquinolin-4-one hydrochloride
• IUPAC Traditional name: 6-methyl-1-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)quinolin-4-one hydrochloride
• Synonyms: 6-Methyl-1-pyrrolidin-2-ylmethyl-2-trifluoromethyl-1H-quinolin-4-one hydrochloride

Database IDs

• MDL Number: MFCD21605863
• PubChem SID: 162027978
• PubChem CID: 71298607

CALCULATED PROPERTIES

• Acid pKa: 10.219153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03805937
• LogD (pH = 7.4): 0.15709572
• Log P: 2.6155345
• Molar Refractivity: 80.7509 cm^3
• Polarizability: 28.904068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false