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88975-89-7 | Propanedioic acid, (4-cyanato-3-fluorophenyl)methyl-, diethyl ester
CAS No: 88975-89-7 Catalog No: AG004557 MDL No:
Product Description
Catalog Number:
AG004557
Chemical Name:
Propanedioic acid, (4-cyanato-3-fluorophenyl)methyl-, diethyl ester
CAS Number:
88975-89-7
Molecular Formula:
C15H16FNO5
Molecular Weight:
309.2896
IUPAC Name:
diethyl 2-[(4-cyanato-3-fluorophenyl)methyl]propanedioate
InChI:
InChI=1S/C15H16FNO5/c1-3-20-14(18)11(15(19)21-4-2)7-10-5-6-13(22-9-17)12(16)8-10/h5-6,8,11H,3-4,7H2,1-2H3
InChI Key:
WXRYBIIOFMTPPF-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)F)OC#N
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.101g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.293g/mol
Monoisotopic Mass:
309.101g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
85.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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