4-fluoro-3-(1H-imidazol-1-ylmethyl)benzonitrile

• ChemBase ID: 258663
• Molecular Formular: C11H8FN3
• Molecular Mass: 201.1997232
• Monoisotopic Mass: 201.07022549
• SMILES: c1(Cn2cncc2)c(ccc(C#N)c1)F
• Canonical SMILES: N#Cc1ccc(c(c1)Cn1cncc1)F
• InChI: InChI=1S/C11H8FN3/c12-11-2-1-9(6-13)5-10(11)7-15-4-3-14-8-15/h1-5,8H,7H2
• InChIKey: KPIIFANSVFZJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(1H-imidazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-fluoro-3-(imidazol-1-ylmethyl)benzonitrile
• Synonyms: 4-fluoro-3-(1H-imidazol-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09936347
• PubChem SID: 164314573
• PubChem CID: 24697583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2736553
• LogD (pH = 7.4): 1.7382562
• Log P: 1.8017231
• Molar Refractivity: 54.4601 cm^3
• Polarizability: 20.001333 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%