4-(piperazin-1-yl)-2-(trifluoromethyl)quinazoline

• ChemBase ID: 45161
• Molecular Formular: C13H13F3N4
• Molecular Mass: 282.2643296
• Monoisotopic Mass: 282.1092311
• SMILES: n1c(c2c(nc1C(F)(F)F)cccc2)N1CCNCC1
• Canonical SMILES: FC(c1nc(N2CCNCC2)c2c(n1)cccc2)(F)F
• InChI: InChI=1S/C13H13F3N4/c14-13(15,16)12-18-10-4-2-1-3-9(10)11(19-12)20-7-5-17-6-8-20/h1-4,17H,5-8H2
• InChIKey: LWSGBZTUVZBWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-(piperazin-1-yl)-2-(trifluoromethyl)quinazoline
• Synonyms: 4-Piperazino-2-(trifluoromethyl)quinazoline

Database IDs

• MDL Number: MFCD06446619
• PubChem SID: 162049924
• PubChem CID: 7137890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25310206
• LogD (pH = 7.4): 1.8944503
• Log P: 3.2555802
• Molar Refractivity: 69.9326 cm^3
• Polarizability: 26.365788 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%