3-fluoro-2-(piperazin-1-yl)benzonitrile

• ChemBase ID: 290552
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: N#Cc1cccc(F)c1N1CCNCC1
• Canonical SMILES: N#Cc1cccc(c1N1CCNCC1)F
• InChI: InChI=1S/C11H12FN3/c12-10-3-1-2-9(8-13)11(10)15-6-4-14-5-7-15/h1-3,14H,4-7H2
• InChIKey: BSCQTNZKNNTAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-fluoro-2-(piperazin-1-yl)benzonitrile
• Synonyms: 3-Fluoro-2-(piperazin-1-yl)benzonitrile

Database IDs

• CAS Number: 1233026-65-7
• PubChem SID: 180676083
• PubChem CID: 52982831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3985032
• LogD (pH = 7.4): 0.18555528
• Log P: 1.5441594
• Molar Refractivity: 57.18 cm^3
• Polarizability: 21.12802 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%