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231630-89-0 | Methanone, [3,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazol-1-yl]phenyl-
CAS No: 231630-89-0 Catalog No: AG002MF2 MDL No:MFCD00153643
Product Description
Catalog Number:
AG002MF2
Chemical Name:
Methanone, [3,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazol-1-yl]phenyl-
CAS Number:
231630-89-0
Molecular Formula:
C18H6F18N2O
Molecular Weight:
608.2243
MDL Number:
MFCD00153643
IUPAC Name:
[3,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrazol-1-yl]-phenylmethanone
InChI:
InChI=1S/C18H6F18N2O/c19-11(20,13(23,24)15(27,28)17(31,32)33)8-6-9(38(37-8)10(39)7-4-2-1-3-5-7)12(21,22)14(25,26)16(29,30)18(34,35)36/h1-6H
InChI Key:
UDCDZRZPEPWCJI-UHFFFAOYSA-N
SMILES:
O=C(n1nc(cc1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
Properties
Complexity:
905
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.019g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
608.23g/mol
Monoisotopic Mass:
608.019g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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