2-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 100219
• Molecular Formular: C14H10FN3
• Molecular Mass: 239.2477032
• Monoisotopic Mass: 239.08587556
• SMILES: n1(cccc1C(c1cccc(c1C#N)F)C#N)C
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1cccn1C
• InChI: InChI=1S/C14H10FN3/c1-18-7-3-6-14(18)12(9-17)10-4-2-5-13(15)11(10)8-16/h2-7,12H,1H3
• InChIKey: WNKVQLPPLKLOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[cyano(1-methylpyrrol-2-yl)methyl]-6-fluorobenzonitrile
• Synonyms: 2-(2-Cyano-3-fluorophenyl)-2-(1-methyl-1H-pyrrol-2-yl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00231907
• PubChem SID: 162086437
• PubChem CID: 2773940

CALCULATED PROPERTIES

• Acid pKa: 10.617952
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5680892
• LogD (pH = 7.4): 2.56783
• Log P: 2.5680926
• Molar Refractivity: 66.4854 cm^3
• Polarizability: 24.401342 Å^3
• Polar Surface Area: 52.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant