6-(trifluoromethyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 232514
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(F)(F)F)cc3
• Canonical SMILES: O=c1c2ccc(cc2nc2n1CCC2)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)7-3-4-8-9(6-7)16-10-2-1-5-17(10)11(8)18/h3-4,6H,1-2,5H2
• InChIKey: XPTCIUNLMMBYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 6-(trifluoromethyl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 6-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one

Database IDs

• MDL Number: MFCD04624248
• PubChem SID: 164288424
• PubChem CID: 2400458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.101048
• LogD (pH = 7.4): 2.1019564
• Log P: 2.101968
• Molar Refractivity: 61.1556 cm^3
• Polarizability: 21.013233 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%