chempirical

Fluoroglycofen-ethyl

C18H13ClF3NO7CAS 77501-90-7447.75 g/mol

Open in Covalent MOL file
OOOOOFFFClN+OO−
Alkyl halideAryl halideEsterEtherNitro

Properties

Molecular formula
C18H13ClF3NO7
Molar mass
447.75 g/mol
Exact mass
447.0333 Da
Melting point
65 °C
logP
4.78Crippen estimate
Polar surface area
105.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
7

Identifiers

CAS number
77501-90-7
SMILES
CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIKey
IPPAUTOBDWNELX-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3

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Names and synonyms

5 names
  • Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-2-oxoethyl ester
  • Compete
  • RH 0265
  • Simtar
  • 2-Ethoxy-2-oxoethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate

Work with Fluoroglycofen-ethyl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fluoroglycofen77501-60-178 % similar Lactofen77501-63-473 % similar Acifluorfen50594-66-666 % similar Oxyfluorfen42874-03-365 % similar Fomesafen72178-02-058 % similar Bifenox42576-02-353 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-945 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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