4-chloro-2-(trichloromethyl)quinazoline

• ChemBase ID: 80940
• Molecular Formular: C9H4Cl4N2
• Molecular Mass: 281.95346
• Monoisotopic Mass: 279.91285886
• SMILES: n1c(c2ccccc2nc1C(Cl)(Cl)Cl)Cl
• Canonical SMILES: Clc1nc(nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H4Cl4N2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13/h1-4H
• InChIKey: KHWHZIOORKRESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trichloromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(trichloromethyl)quinazoline
• Synonyms: 4-chloro-2-(trichloromethyl)quinazoline

Database IDs

• MDL Number: MFCD00720748
• PubChem SID: 162068059
• PubChem CID: 618704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5086775
• LogD (pH = 7.4): 4.508678
• Log P: 4.508678
• Molar Refractivity: 64.8056 cm^3
• Polarizability: 25.427307 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true