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

• ChemBase ID: 54355
• Molecular Formular: C10H13ClF3N3
• Molecular Mass: 267.6785296
• Monoisotopic Mass: 267.07500977
• SMILES: c1(cnc(cc1)N1CCNCC1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(nc1)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C10H12F3N3.ClH/c11-10(12,13)8-1-2-9(15-7-8)16-5-3-14-4-6-16;/h1-2,7,14H,3-6H2;1H
• InChIKey: HKXKUXFZXBMZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine hydrochloride
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine hydrochloride
• Synonyms: 1-(5-(Trifluoromethyl)pyridin-2-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD07286595
• PubChem SID: 162059118
• PubChem CID: 16243643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1663224
• LogD (pH = 7.4): 0.40289992
• Log P: 1.799995
• Molar Refractivity: 55.3723 cm^3
• Polarizability: 19.884792 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%