3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine

• ChemBase ID: 255862
• Molecular Formular: C8H6ClF3N2
• Molecular Mass: 222.5948496
• Monoisotopic Mass: 222.01716054
• SMILES: c1(C(F)(F)F)c(nnc2c1CCC2)Cl
• Canonical SMILES: Clc1nnc2c(c1C(F)(F)F)CCC2
• InChI: InChI=1S/C8H6ClF3N2/c9-7-6(8(10,11)12)4-2-1-3-5(4)13-14-7/h1-3H2
• InChIKey: WINVJBBGILNSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine
• Synonyms: 3-chloro-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[c]pyridazine

Database IDs

• MDL Number: MFCD09040416
• PubChem SID: 164311772
• PubChem CID: 16227729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3594573
• LogD (pH = 7.4): 2.3594751
• Log P: 2.3594754
• Molar Refractivity: 48.0616 cm^3
• Polarizability: 16.570545 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%