[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C21H21ClF3NO4 — CID 42963024

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3NO4/c1-12(2)15-6-4-13(3)8-18(15)29-11-20(28)30-10-19(27)26-17-7-5-14(22)9-16(17)21(23,24)25/h4-9,12H,10-11H2,1-3H3,(H,26,27)
InChIKeyIQNSTDFYOKIMNT-UHFFFAOYSA-N
MW443.85 g/mol
LogP5.35
Rot. Bonds7

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 42963024) has the molecular formula C21H21ClF3NO4 and a molecular weight of 443.85 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID42963024
Molecular FormulaC21H21ClF3NO4
Molecular Weight443.85 g/mol
Exact Mass443.11
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3NO4/c1-12(2)15-6-4-13(3)8-18(15)29-11-20(28)30-10-19(27)26-17-7-5-14(22)9-16(17)21(23,24)25/h4-9,12H,10-11H2,1-3H3,(H,26,27)
InChIKeyIQNSTDFYOKIMNT-UHFFFAOYSA-N
XLogP5.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35576066
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839335
N-(2-amino-4-chlorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 91689013
[2-(3-chloroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839443
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-ethylphenoxy)acetate
CID 46789606
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41463972
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924558
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919136
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839428
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924160
N-(2-fluoro-4-iodophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1256100
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4072962

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 42963024) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is IQNSTDFYOKIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4/c1-12(2)15-6-4-13(3)8-18(15)29-11-20(28)30-10-19(27)26-17-7-5-14(22)9-16(17)21(23,24)25/h4-9,12H,10-11H2,1-3H3,(H,26,27).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 443.85 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 42963024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).