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101564-40-3 | Cyclohexanone, 2,3-dibromo-3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-
CAS No: 101564-40-3 Catalog No: AG0004T7 MDL No:
Product Description
Catalog Number:
AG0004T7
Chemical Name:
Cyclohexanone, 2,3-dibromo-3,5,5-trimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-
CAS Number:
101564-40-3
Molecular Formula:
C12H14Br2F6O2
Molecular Weight:
464.0368
IUPAC Name:
2,3-dibromo-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohexan-1-one
InChI:
InChI=1S/C12H14Br2F6O2/c1-8(2)4-9(3,14)7(13)5(21)6(8)10(22,11(15,16)17)12(18,19)20/h6-7,22H,4H2,1-3H3
InChI Key:
RRPHDQYUNKXTMD-UHFFFAOYSA-N
SMILES:
BrC1C(=O)C(C(CC1(C)Br)(C)C)C(C(F)(F)F)(C(F)(F)F)O
NSC Number:
159995
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.924g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
464.04g/mol
Monoisotopic Mass:
461.926g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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