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88149-57-9 | 1H-Pyrrole-3,4-dicarboxylic acid, 2,5-bis(trifluoromethyl)-, diethyl ester
CAS No: 88149-57-9 Catalog No: AG004ECS MDL No:
Product Description
Catalog Number:
AG004ECS
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 2,5-bis(trifluoromethyl)-, diethyl ester
CAS Number:
88149-57-9
Molecular Formula:
C12H11F6NO4
Molecular Weight:
347.2105
IUPAC Name:
diethyl 2,5-bis(trifluoromethyl)-1H-pyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C12H11F6NO4/c1-3-22-9(20)5-6(10(21)23-4-2)8(12(16,17)18)19-7(5)11(13,14)15/h19H,3-4H2,1-2H3
InChI Key:
AGJDSJRFDUTLFC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C(=O)OCC)c([nH]c1C(F)(F)F)C(F)(F)F
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.059g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.213g/mol
Monoisotopic Mass:
347.059g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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