4-chloro-8-fluoro-2-(trifluoromethyl)quinazoline

• ChemBase ID: 68384
• Molecular Formular: C9H3ClF4N2
• Molecular Mass: 250.5801328
• Monoisotopic Mass: 249.99208867
• SMILES: n1c(nc(c2cccc(c12)F)Cl)C(F)(F)F
• Canonical SMILES: Fc1cccc2c1nc(nc2Cl)C(F)(F)F
• InChI: InChI=1S/C9H3ClF4N2/c10-7-4-2-1-3-5(11)6(4)15-8(16-7)9(12,13)14/h1-3H
• InChIKey: UUHMCYYJRVPENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-fluoro-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-8-fluoro-2-(trifluoromethyl)quinazoline
• Synonyms: 4-Chloro-8-fluoro-2-(trifluoromethyl)quinazoline

Database IDs

• CAS Number: 959238-18-7
• MDL Number: MFCD09954903
• PubChem SID: 162034115
• PubChem CID: 34176286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0119734
• LogD (pH = 7.4): 4.0119734
• Log P: 4.0119734
• Molar Refractivity: 50.5176 cm^3
• Polarizability: 19.027285 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%