[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

C21H20Cl2F3NO4 — CID 16543888

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C(C)C)cc1Cl
InChIInChI=1S/C21H20Cl2F3NO4/c1-11(2)13-8-16(23)12(3)7-17(13)30-10-19(29)31-9-18(28)27-20-14(21(24,25)26)5-4-6-15(20)22/h4-8,11H,9-10H2,1-3H3,(H,27,28)
InChIKeyPPQAOTIIIDRRCW-UHFFFAOYSA-N
MW478.29 g/mol
LogP6.00
Rot. Bonds7

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 16543888) has the molecular formula C21H20Cl2F3NO4 and a molecular weight of 478.29 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID16543888
Molecular FormulaC21H20Cl2F3NO4
Molecular Weight478.29 g/mol
Exact Mass477.07
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C(C)C)cc1Cl
InChIInChI=1S/C21H20Cl2F3NO4/c1-11(2)13-8-16(23)12(3)7-17(13)30-10-19(29)31-9-18(28)27-20-14(21(24,25)26)5-4-6-15(20)22/h4-8,11H,9-10H2,1-3H3,(H,27,28)
InChIKeyPPQAOTIIIDRRCW-UHFFFAOYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.29
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570538
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839428
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 42963024
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 7859022
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
CID 46819628
N-[2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 39088271
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 7903442
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919045
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 35985498
N-(2,6-dichlorophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 54785981
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854161

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (CID 16543888) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c(C(C)C)cc1Cl.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is PPQAOTIIIDRRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO4/c1-11(2)13-8-16(23)12(3)7-17(13)30-10-19(29)31-9-18(28)27-20-14(21(24,25)26)5-4-6-15(20)22/h4-8,11H,9-10H2,1-3H3,(H,27,28).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 478.29 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 16543888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).