2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase ID: 307480
• Molecular Formular: C9H8ClF3N2
• Molecular Mass: 236.6214296
• Monoisotopic Mass: 236.03281061
• SMILES: c1(C(F)(F)F)nc(nc2c1CCCC2)Cl
• Canonical SMILES: Clc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2/c10-8-14-6-4-2-1-3-5(6)7(15-8)9(11,12)13/h1-4H2
• InChIKey: POCQYMUTNWQJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• Synonyms: 2-chloro-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

Database IDs

• CAS Number: 886494-00-4
• MDL Number: MFCD06740151

CALCULATED PROPERTIES

• Log P: 3.5481548
• Molar Refractivity: 50.881 cm^3
• Polarizability: 18.378672 Å^3
• Polar Surface Area: 25.78 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5481548
• LogD (pH = 7.4): 3.5481548