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101564-48-1 | 2-Cyclohexen-1-one, 2-bromo-3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-
CAS No: 101564-48-1 Catalog No: AG0004T6 MDL No:
Product Description
Catalog Number:
AG0004T6
Chemical Name:
2-Cyclohexen-1-one, 2-bromo-3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-
CAS Number:
101564-48-1
Molecular Formula:
C12H13BrF6O2
Molecular Weight:
383.1248
IUPAC Name:
2-bromo-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-one
InChI:
InChI=1S/C12H13BrF6O2/c1-5-4-9(2,3)8(7(20)6(5)13)10(21,11(14,15)16)12(17,18)19/h8,21H,4H2,1-3H3
InChI Key:
DPQCPKKVUDMATE-UHFFFAOYSA-N
SMILES:
OC(C(F)(F)F)(C(F)(F)F)C1C(=O)C(=C(CC1(C)C)C)Br
NSC Number:
159996
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
383.128g/mol
Monoisotopic Mass:
382g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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