4-chloro-7-(trifluoromethyl)quinazoline

• ChemBase ID: 67205
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: n1cnc(c2ccc(cc12)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-6-2-1-5(9(11,12)13)3-7(6)14-4-15-8/h1-4H
• InChIKey: IJNDITTYYNJLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-7-(trifluoromethyl)quinazoline
• Synonyms: 4-Chloro-7-(trifluoromethyl)quinazoline

Database IDs

• CAS Number: 16499-65-3
• MDL Number: MFCD09837196
• PubChem SID: 162032941
• PubChem CID: 12806742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.12713
• LogD (pH = 7.4): 3.127133
• Log P: 3.127133
• Molar Refractivity: 50.6403 cm^3
• Polarizability: 19.141958 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+%; 98%