[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate

C21H22F3NO4 — CID 8701075

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)15-9-5-7-11-17(15)28-13-19(27)29-12-18(26)25-16-10-6-4-8-14(16)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyPJBJUWXZUJPPEB-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.56
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate (PubChem CID 8701075) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
PubChem CID8701075
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)15-9-5-7-11-17(15)28-13-19(27)29-12-18(26)25-16-10-6-4-8-14(16)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyPJBJUWXZUJPPEB-UHFFFAOYSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701050
[2-(2-methylsulfonylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 9309760
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919136
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701014
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701080
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598008
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789606
2-(2-tert-butylphenoxy)-N-(2-iodophenyl)acetamide
CID 36678366
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3-chlorophenoxy)acetate
CID 7803995
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701384
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1185791
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701125

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate (CID 8701075) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate is CC(C)(C)c1ccccc1OCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate?
The InChIKey is PJBJUWXZUJPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-20(2,3)15-9-5-7-11-17(15)28-13-19(27)29-12-18(26)25-16-10-6-4-8-14(16)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate has a molecular weight of 409.40 g/mol, XLogP of 4.56, 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-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate is sourced from PubChem (CID 8701075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).