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28587-56-6 | Acetic acid, trifluoro-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- (9CI)
CAS No: 28587-56-6 Catalog No: AG002VQS MDL No:
Product Description
Catalog Number:
AG002VQS
Chemical Name:
Acetic acid, trifluoro-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo- (9CI)
CAS Number:
28587-56-6
Molecular Formula:
C12H17F3O2
Molecular Weight:
250.2574
IUPAC Name:
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
InChI:
InChI=1S/C12H17F3O2/c1-10(2)7-4-5-11(10,3)8(6-7)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3/t7-,8+,11-/m1/s1
InChI Key:
LINNXWGLYUPPJS-VHSKPIJISA-N
SMILES:
O=C(C(F)(F)F)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C
NSC Number:
80515
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
250.118g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.261g/mol
Monoisotopic Mass:
250.118g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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