2-fluoro-6-(piperazin-1-yl)benzonitrile hydrochloride

• ChemBase ID: 256708
• Molecular Formular: C11H13ClFN3
• Molecular Mass: 241.6924232
• Monoisotopic Mass: 241.07820333
• SMILES: c1(c(N2CCNCC2)cccc1F)C#N.Cl
• Canonical SMILES: N#Cc1c(F)cccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H12FN3.ClH/c12-10-2-1-3-11(9(10)8-13)15-6-4-14-5-7-15;/h1-3,14H,4-7H2;1H
• InChIKey: KVPRAWBLGRTSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(piperazin-1-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 2-fluoro-6-(piperazin-1-yl)benzonitrile hydrochloride
• Synonyms: 2-fluoro-6-piperazin-1-ylbenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099448
• PubChem SID: 164312618
• PubChem CID: 42935470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4254677
• LogD (pH = 7.4): 0.13260448
• Log P: 1.5441594
• Molar Refractivity: 57.18 cm^3
• Polarizability: 21.128094 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%