[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate

C20H20F3NO4 — CID 8701014

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3NO4/c1-20(2,3)12-6-4-5-7-15(12)27-11-17(26)28-10-16(25)24-14-9-8-13(21)18(22)19(14)23/h4-9H,10-11H2,1-3H3,(H,24,25)
InChIKeyZSEQARBLLNIOTG-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.96
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate (PubChem CID 8701014) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
PubChem CID8701014
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H20F3NO4/c1-20(2,3)12-6-4-5-7-15(12)27-11-17(26)28-10-16(25)24-14-9-8-13(21)18(22)19(14)23/h4-9H,10-11H2,1-3H3,(H,24,25)
InChIKeyZSEQARBLLNIOTG-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.96
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-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701050
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701075
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-phenylphenoxy)acetate
CID 8920117
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 9309760
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701080
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2433678
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701384
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631644
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701125
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555443
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789606

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate (CID 8701014) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate is CC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate?
The InChIKey is ZSEQARBLLNIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-20(2,3)12-6-4-5-7-15(12)27-11-17(26)28-10-16(25)24-14-9-8-13(21)18(22)19(14)23/h4-9H,10-11H2,1-3H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate has a molecular weight of 395.38 g/mol, XLogP of 3.96, 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-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 8701014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).