1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

• ChemBase ID: 93259
• Molecular Formular: C10HF15N2O
• Molecular Mass: 450.103788
• Monoisotopic Mass: 449.98493596
• SMILES: n1(c(cc(n1)C(F)(F)F)C(F)(F)F)C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10HF15N2O/c11-5(12,8(19,20)9(21,22)10(23,24)25)4(28)27-3(7(16,17)18)1-2(26-27)6(13,14)15/h1H
• InChIKey: CHIWDCLANKEWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• Synonyms: 3,5-Bis(trifluoromethyl)-1-(nonafluoropentanoyl)pyrazole

Database IDs

• MDL Number: MFCD00153670
• PubChem SID: 162079944
• PubChem CID: 2736168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.893044
• LogD (pH = 7.4): 4.893044
• Log P: 4.893044
• Molar Refractivity: 55.4828 cm^3
• Polarizability: 20.235613 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant