4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole

• ChemBase ID: 97501
• Molecular Formular: C13H6ClF9N2
• Molecular Mass: 396.6387688
• Monoisotopic Mass: 396.00757986
• SMILES: FC(C(C(C(c1n[nH]c(c1Cl)c1ccccc1)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1c([nH]nc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H6ClF9N2/c14-7-8(6-4-2-1-3-5-6)24-25-9(7)10(15,16)11(17,18)12(19,20)13(21,22)23/h1-5H,(H,24,25)
• InChIKey: LDRHDLMYEKTWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-(nonafluorobutyl)-5-phenyl-1H-pyrazole
• Synonyms: 4-Chloro-3-perfluorobutyl-5-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD04039257
• PubChem SID: 162084108
• PubChem CID: 2782476

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 12.255795
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.8143272
• LogD (pH = 7.4): 5.814322
• Log P: 5.8143277
• Molar Refractivity: 69.1696 cm^3
• Polarizability: 26.084541 Å^3
• Polar Surface Area: 28.68 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant