ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate

C12H14Cl2FNO3 — CID 107575606

IUPACethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H14Cl2FNO3/c1-2-19-11(17)7-18-4-3-16-8-5-9(13)12(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3
InChIKeyOSXUCUDEQBEVEC-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.12
Rot. Bonds7

About ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate

ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate (PubChem CID 107575606) has the molecular formula C12H14Cl2FNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
PubChem CID107575606
Molecular FormulaC12H14Cl2FNO3
Molecular Weight310.15 g/mol
Exact Mass309.03
IUPAC Nameethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
SMILESCCOC(=O)COCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H14Cl2FNO3/c1-2-19-11(17)7-18-4-3-16-8-5-9(13)12(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3
InChIKeyOSXUCUDEQBEVEC-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
ethyl 2-[2-(5-chloro-2,4-dimethoxyanilino)ethoxy]acetate
CID 103233182
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate
CID 103234447
ethyl 2-[2-[4-methyl-3-(trifluoromethyl)anilino]ethoxy]acetate
CID 103246942
ethyl 2-[2-(2,5-difluoroanilino)ethoxy]acetate
CID 103232811
ethyl 2-[2-[4-(difluoromethoxy)anilino]ethoxy]acetate
CID 103237096
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
ethyl 2-[2-[(2-chlorophenyl)methylamino]ethoxy]acetate
CID 103232927
3-(3,5-dichloro-4-fluoroanilino)propanamide
CID 107573902
ethyl 2-[2-(ethoxyamino)ethoxy]acetate
CID 103254485
ethyl 2-[2-[1-(3-chlorophenyl)ethylamino]ethoxy]acetate
CID 103242496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate (CID 107575606) is ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate is CCOC(=O)COCCNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate?
The InChIKey is OSXUCUDEQBEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3/c1-2-19-11(17)7-18-4-3-16-8-5-9(13)12(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3.
What are the key properties of ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate?
ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate has a molecular weight of 310.15 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate is sourced from PubChem (CID 107575606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).