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231953-34-7 | Ethanone, 1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazol-1-yl]-
CAS No: 231953-34-7 Catalog No: AG002MH9 MDL No:MFCD01075244
Product Description
Catalog Number:
AG002MH9
Chemical Name:
Ethanone, 1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrazol-1-yl]-
CAS Number:
231953-34-7
Molecular Formula:
C17H4F26N2O
Molecular Weight:
746.1849
MDL Number:
MFCD01075244
IUPAC Name:
1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]ethanone
InChI:
InChI=1S/C17H4F26N2O/c1-3(46)45-5(7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43)2-4(44-45)6(18,19)8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40/h2H,1H3
InChI Key:
IQHPIVLECIKIGS-UHFFFAOYSA-N
SMILES:
CC(=O)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
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
745.991g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
746.19g/mol
Monoisotopic Mass:
745.991g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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