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85977-28-2 | 1,4-Methanonaphthalen-2(1H)-one, 3,4-dihydro-5-(trifluoromethyl)-
CAS No: 85977-28-2 Catalog No: AG004M8B MDL No:
Product Description
Catalog Number:
AG004M8B
Chemical Name:
1,4-Methanonaphthalen-2(1H)-one, 3,4-dihydro-5-(trifluoromethyl)-
CAS Number:
85977-28-2
Molecular Formula:
C12H9F3O
Molecular Weight:
226.1945
IUPAC Name:
3-(trifluoromethyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
InChI:
InChI=1S/C12H9F3O/c13-12(14,15)9-3-1-2-7-8-4-6(11(7)9)5-10(8)16/h1-3,6,8H,4-5H2
InChI Key:
ISERJJQTUPQELR-UHFFFAOYSA-N
SMILES:
O=C1CC2CC1c1c2c(ccc1)C(F)(F)F
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.061g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.198g/mol
Monoisotopic Mass:
226.061g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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