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58652-54-3 | adamantan-1-yl 2,2,2-trifluoroacetate
CAS No: 58652-54-3 Catalog No: AG01FD9A MDL No:
Product Description
Catalog Number:
AG01FD9A
Chemical Name:
adamantan-1-yl 2,2,2-trifluoroacetate
CAS Number:
58652-54-3
Molecular Formula:
C12H15F3O2
Molecular Weight:
248.2415
IUPAC Name:
1-adamantyl 2,2,2-trifluoroacetate
InChI:
InChI=1S/C12H15F3O2/c13-12(14,15)10(16)17-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChI Key:
XVMCUCZHUFRUNL-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)OC12CC3CC(C2)CC(C1)C3
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.102g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.245g/mol
Monoisotopic Mass:
248.102g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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