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179064-48-3 | Cyclohexanecarboxylic acid, 5-cyano-5-(2-fluorophenyl)-2-oxo-, methyl ester
CAS No: 179064-48-3 Catalog No: AG0026R9 MDL No:
Product Description
Catalog Number:
AG0026R9
Chemical Name:
Cyclohexanecarboxylic acid, 5-cyano-5-(2-fluorophenyl)-2-oxo-, methyl ester
CAS Number:
179064-48-3
Molecular Formula:
C15H14FNO3
Molecular Weight:
275.2750
IUPAC Name:
methyl 5-cyano-5-(2-fluorophenyl)-2-oxocyclohexane-1-carboxylate
InChI:
InChI=1S/C15H14FNO3/c1-20-14(19)10-8-15(9-17,7-6-13(10)18)11-4-2-3-5-12(11)16/h2-5,10H,6-8H2,1H3
InChI Key:
IMIFXNDULPJOGF-UHFFFAOYSA-N
SMILES:
COC(=O)C1CC(C#N)(CCC1=O)c1ccccc1F
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.096g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.279g/mol
Monoisotopic Mass:
275.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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