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

• ChemBase ID: 253279
• Molecular Formular: C8H7Cl2F3N2
• Molecular Mass: 259.0557896
• Monoisotopic Mass: 257.99383825
• SMILES: c1(C(F)(F)F)c(nnc2c1CCC2)Cl.Cl
• Canonical SMILES: Clc1nnc2c(c1C(F)(F)F)CCC2.Cl
• InChI: InChI=1S/C8H6ClF3N2.ClH/c9-7-6(8(10,11)12)4-2-1-3-5(4)13-14-7;/h1-3H2;1H
• InChIKey: IRPUWIWENUXROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054657
• PubChem SID: 164309189
• PubChem CID: 17556793

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%
• Salt Data: HCl