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231955-61-6 | 1H-Pyrazole, 1-acetyl-4-bromo(heptafluoropropyl)phenyl- (9CI)
CAS No: 231955-61-6 Catalog No: AG002MH5 MDL No:MFCD00153616
Product Description
Catalog Number:
AG002MH5
Chemical Name:
1H-Pyrazole, 1-acetyl-4-bromo(heptafluoropropyl)phenyl- (9CI)
CAS Number:
231955-61-6
Molecular Formula:
C14H10BrF7N2O
Molecular Weight:
435.1348
MDL Number:
MFCD00153616
IUPAC Name:
1-[4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-phenylpyrazol-1-yl]ethanone
InChI:
InChI=1S/C14H8BrF7N2O/c1-7(25)24-10(8-5-3-2-4-6-8)9(15)11(23-24)12(16,17)13(18,19)14(20,21)22/h2-6H,1H3
InChI Key:
MJGAUBDQHKZYTI-UHFFFAOYSA-N
SMILES:
BrC1=CCC(C=C1)(C(=O)C)n1ccc(n1)C(C(C(F)(F)F)(F)F)(F)F
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.971g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.124g/mol
Monoisotopic Mass:
431.971g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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