1-[4-(1,1-difluoroethyl)phenyl]piperazine

• ChemBase ID: 66139
• Molecular Formular: C12H16F2N2
• Molecular Mass: 226.2656464
• Monoisotopic Mass: 226.12815496
• SMILES: N1(CCNCC1)c1ccc(cc1)C(C)(F)F
• Canonical SMILES: CC(c1ccc(cc1)N1CCNCC1)(F)F
• InChI: InChI=1S/C12H16F2N2/c1-12(13,14)10-2-4-11(5-3-10)16-8-6-15-7-9-16/h2-5,15H,6-9H2,1H3
• InChIKey: VKQZVXITACARAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,1-difluoroethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[4-(1,1-difluoroethyl)phenyl]piperazine
• Synonyms: 1-[4-(1,1-Difluoroethyl)-phenyl]piperazine

Database IDs

• MDL Number: MFCD11226594
• PubChem SID: 162031878
• PubChem CID: 45790547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82331175
• LogD (pH = 7.4): 0.69327956
• Log P: 2.182512
• Molar Refractivity: 61.3478 cm^3
• Polarizability: 22.711601 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%