[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

C18H15ClF3NO4 — CID 8631644

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15ClF3NO4/c1-9-5-11(19)6-10(2)18(9)27-8-15(25)26-7-14(24)23-13-4-3-12(20)16(21)17(13)22/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyKNBVJQUXJZSXLW-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.93
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (PubChem CID 8631644) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
PubChem CID8631644
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H15ClF3NO4/c1-9-5-11(19)6-10(2)18(9)27-8-15(25)26-7-14(24)23-13-4-3-12(20)16(21)17(13)22/h3-6H,7-8H2,1-2H3,(H,23,24)
InChIKeyKNBVJQUXJZSXLW-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2433678
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631709
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2577038
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701014
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844696
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 35564996
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2576910
N-(5-chloro-2-fluorophenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 8759054
N-(2-amino-4-chlorophenyl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 91689111
2-(2,6-dimethoxy-4-methylphenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2109337
[2-(3-chloroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528048

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (CID 8631644) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is Cc1cc(Cl)cc(C)c1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The InChIKey is KNBVJQUXJZSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-9-5-11(19)6-10(2)18(9)27-8-15(25)26-7-14(24)23-13-4-3-12(20)16(21)17(13)22/h3-6H,7-8H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate has a molecular weight of 401.77 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8631644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).