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231301-30-7 | 1H-Pyrazole, 1-acetyl-4-bromomethyl[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]- (9CI)
CAS No: 231301-30-7 Catalog No: AG002MA8 MDL No:MFCD00153617
Product Description
Catalog Number:
AG002MA8
Chemical Name:
1H-Pyrazole, 1-acetyl-4-bromomethyl[1,2,2,2-tetrafluoro-1-(heptafluoropropoxy)ethyl]- (9CI)
CAS Number:
231301-30-7
Molecular Formula:
C11H6BrF11N2O2
Molecular Weight:
487.0640
MDL Number:
MFCD00153617
IUPAC Name:
1-[4-bromo-5-methyl-3-[1,2,2,2-tetrafluoro-1-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]pyrazol-1-yl]ethanone
InChI:
InChI=1S/C11H6BrF11N2O2/c1-3-5(12)6(24-25(3)4(2)26)7(13,9(16,17)18)27-11(22,23)8(14,15)10(19,20)21/h1-2H3
InChI Key:
OJGRLGBFLGMUQA-UHFFFAOYSA-N
SMILES:
BrCc1cn(nc1C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)C(=O)C
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
485.944g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
487.067g/mol
Monoisotopic Mass:
485.944g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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