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

• ChemBase ID: 100905
• Molecular Formular: C14HF23N2O
• Molecular Mass: 650.1338136
• Monoisotopic Mass: 649.97216172
• SMILES: n1c(cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)C(C(C(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(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14HF23N2O/c15-5(16,9(23,24)12(29,30)31)2-1-3(6(17,18)10(25,26)13(32,33)34)39(38-2)4(40)7(19,20)8(21,22)11(27,28)14(35,36)37/h1H
• InChIKey: KJWBVBZKXCMDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(heptafluoropropyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• IUPAC Traditional name: 1-[3,5-bis(heptafluoropropyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
• Synonyms: 1-Nonafluoropentanoyl-3,5-bis(heptafluoro-n-propyl)pyrazole

Database IDs

• MDL Number: MFCD00155888
• PubChem SID: 162087940
• PubChem CID: 2775837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.695615
• LogD (pH = 7.4): 7.695615
• Log P: 7.695615
• Molar Refractivity: 74.1548 cm^3
• Polarizability: 27.881239 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant