2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde

• ChemBase ID: 67284
• Molecular Formular: C19H14FNO
• Molecular Mass: 291.3189632
• Monoisotopic Mass: 291.10594229
• SMILES: n1c(c(c(c2ccccc12)c1ccc(cc1)F)C=O)C1CC1
• Canonical SMILES: O=Cc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1
• InChI: InChI=1S/C19H14FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-11,13H,5-6H2
• InChIKey: JAHBIRPTCXOGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde
• Synonyms: 2-Cyclopropyl-4-(4-fluorophenyl)quinoline-3-carbaldehyde; 2-Cyclopropyl-4-(4-fluorophenyl)-quinoline-3-carbaldehyde

Database IDs

• CAS Number: 121660-37-5
• MDL Number: MFCD09032925
• PubChem SID: 162033020
• PubChem CID: 9947974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5228715
• LogD (pH = 7.4): 4.544217
• Log P: 4.5444965
• Molar Refractivity: 83.9066 cm^3
• Polarizability: 34.209072 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%