4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride

• ChemBase ID: 42593
• Molecular Formular: C16H17Cl2F3N4
• Molecular Mass: 393.2341896
• Monoisotopic Mass: 392.07823658
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCN(c2ccc(N)cc2)CC1.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C16H16ClF3N4.ClH/c17-14-9-11(16(18,19)20)10-22-15(14)24-7-5-23(6-8-24)13-3-1-12(21)2-4-13;/h1-4,9-10H,5-8,21H2;1H
• InChIKey: YLBDDKMQKOAHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride
• IUPAC Traditional name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride
• Synonyms: 4-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}aniline hydrochloride; 4-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-piperazino}aniline hydrochloride; 4-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}aniline hydrochloride 97%

Database IDs

• MDL Number: MFCD00793115
• PubChem SID: 162047356
• PubChem CID: 2773900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3950672
• LogD (pH = 7.4): 3.8392956
• Log P: 3.8492818
• Molar Refractivity: 90.6707 cm^3
• Polarizability: 32.099545 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C; 230°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%