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115784-83-3 | Benzoic acid, 2-chloro-5-[3,6-dihydro-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluoro-, methyl ester
CAS No: 115784-83-3 Catalog No: AG000GUG MDL No:
Product Description
Catalog Number:
AG000GUG
Chemical Name:
Benzoic acid, 2-chloro-5-[3,6-dihydro-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]-4-fluoro-, methyl ester
CAS Number:
115784-83-3
Molecular Formula:
C13H7ClF4N2O4
Molecular Weight:
366.6523
IUPAC Name:
methyl 2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoate
InChI:
InChI=1S/C13H7ClF4N2O4/c1-24-11(22)5-2-8(7(15)3-6(5)14)20-10(21)4-9(13(16,17)18)19-12(20)23/h2-4H,1H3,(H,19,23)
InChI Key:
FYDKENOFGWLDNJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(c(cc1Cl)F)n1c(=O)cc([nH]c1=O)C(F)(F)F
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
366.003g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
366.653g/mol
Monoisotopic Mass:
366.003g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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