4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline

• ChemBase ID: 45123
• Molecular Formular: C14H15F3N4
• Molecular Mass: 296.2909096
• Monoisotopic Mass: 296.12488116
• SMILES: n1c(c2c(nc1C(F)(F)F)cccc2)N1CCCNCC1
• Canonical SMILES: FC(c1nc2ccccc2c(n1)N1CCNCCC1)(F)F
• InChI: InChI=1S/C14H15F3N4/c15-14(16,17)13-19-11-5-2-1-4-10(11)12(20-13)21-8-3-6-18-7-9-21/h1-2,4-5,18H,3,6-9H2
• InChIKey: PHKQYXUECQYYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
• Synonyms: 4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline; 4-(1,4-Diazepan-1-yl)-2-(trifluoromethyl)-quinazoline

Database IDs

• MDL Number: MFCD12922703
• PubChem SID: 162049886
• PubChem CID: 45588391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040902913
• LogD (pH = 7.4): 1.1965213
• Log P: 3.3286357
• Molar Refractivity: 74.798 cm^3
• Polarizability: 28.189442 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%