1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 9566
• Molecular Formular: C10H11ClF3N3
• Molecular Mass: 265.6626496
• Monoisotopic Mass: 265.05935971
• SMILES: c1(cnc(c(c1)Cl)N1CCNCC1)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1N1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C10H11ClF3N3/c11-8-5-7(10(12,13)14)6-16-9(8)17-3-1-15-2-4-17/h5-6,15H,1-4H2
• InChIKey: RRIPRMGRQRYRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl] piperazine; 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine; 1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazine; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine 97%

Database IDs

• CAS Number: 132834-59-4
• MDL Number: MFCD00173934
• PubChem SID: 160972873
• PubChem CID: 667619

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.91
• LOG S: -1.76
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5353151
• LogD (pH = 7.4): 1.0518247
• Log P: 2.4040396
• Molar Refractivity: 60.1771 cm^3
• Polarizability: 21.88854 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C; 66 - 68 °C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%