2-(5-fluoroquinolin-8-yl)acetonitrile

• ChemBase ID: 274019
• Molecular Formular: C11H7FN2
• Molecular Mass: 186.1850832
• Monoisotopic Mass: 186.05932645
• SMILES: c12c(nccc2)c(ccc1F)CC#N
• Canonical SMILES: N#CCc1ccc(c2c1nccc2)F
• InChI: InChI=1S/C11H7FN2/c12-10-4-3-8(5-6-13)11-9(10)2-1-7-14-11/h1-4,7H,5H2
• InChIKey: GRBQGMNKRYWREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoroquinolin-8-yl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoroquinolin-8-yl)acetonitrile
• Synonyms: 2-(5-fluoroquinolin-8-yl)acetonitrile

Database IDs

• MDL Number: MFCD18838711
• PubChem SID: 164329929
• PubChem CID: 54593002

CALCULATED PROPERTIES

• Acid pKa: 12.1101265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9624041
• LogD (pH = 7.4): 1.9692035
• Log P: 1.9692996
• Molar Refractivity: 50.4826 cm^3
• Polarizability: 20.113813 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%