1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 45121
• Molecular Formular: C10H11ClF3N3
• Molecular Mass: 265.6626496
• Monoisotopic Mass: 265.05935971
• SMILES: n1c(c(C(F)(F)F)ccc1N1CCNCC1)Cl
• Canonical SMILES: FC(c1ccc(nc1Cl)N1CCNCC1)(F)F
• InChI: InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2
• InChIKey: QZYYPQAYSFBKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine; 1-[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]-piperazine; Org 12,962

Database IDs

• CAS Number: 210821-63-9; 132834-56-1
• MDL Number: MFCD00892750
• PubChem SID: 162049884
• PubChem CID: 9796408
• CHEMBL: 506999
• Chemspider ID: 7972174
• Wikipedia Title: Org_12,962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33308774
• LogD (pH = 7.4): 1.2373236
• Log P: 2.6242168
• Molar Refractivity: 61.2384 cm^3
• Polarizability: 21.938437 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Legal Status: Uncontrolled

Product Information

• Purity: >95%