1-(4-fluorophenyl)cyclobutane-1-carbonitrile

• ChemBase ID: 797063
• Molecular Formular: C11H10FN
• Molecular Mass: 175.2022032
• Monoisotopic Mass: 175.07972755
• SMILES: C1(CCC1)(C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC1(CCC1)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
• InChIKey: GXRILDIAHADHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(4-fluorophenyl)cyclobutane-1-carbonitrile
• Synonyms: 1-(4-Fluorophenyl)cyclobutanecarbonitrile

Database IDs

• CAS Number: 405090-30-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8914883
• LogD (pH = 7.4): 2.8914883
• Log P: 2.8914883
• Molar Refractivity: 48.4356 cm^3
• Polarizability: 18.29847 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%