1-[3,5-bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 97532
• Molecular Formular: C17HF29N2O
• Molecular Mass: 800.1563328
• Monoisotopic Mass: 799.96258104
• SMILES: n1(c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nc(cc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17HF29N2O/c18-5(19,8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)43)2-1-3(48(47-2)4(49)7(22,23)24)6(20,21)9(27,28)11(31,32)13(35,36)15(39,40)17(44,45)46/h1H
• InChIKey: HVVJMTAXSYIIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(tridecafluorohexyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(tridecafluorohexyl)pyrazol-1-yl]-2,2,2-trifluoroethanone
• Synonyms: 3,5-Bis(perfluorohexyl)-1-(trifluoroacetyl)-1H- pyrazole

Database IDs

• MDL Number: MFCD01075293
• PubChem SID: 162084139
• PubChem CID: 2782460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.797544
• LogD (pH = 7.4): 9.797544
• Log P: 9.797544
• Molar Refractivity: 88.1588 cm^3
• Polarizability: 33.621696 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant