[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate

C18H16F3NO3 — CID 2520046

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11-7-8-12(2)13(9-11)17(24)25-10-16(23)22-15-6-4-3-5-14(15)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyJVZTYRGSILFBBT-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.12
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate (PubChem CID 2520046) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
PubChem CID2520046
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-11-7-8-12(2)13(9-11)17(24)25-10-16(23)22-15-6-4-3-5-14(15)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyJVZTYRGSILFBBT-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-methoxyanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519990
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919136
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 8894072
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747216
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859795

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate (CID 2520046) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate?
The InChIKey is JVZTYRGSILFBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-7-8-12(2)13(9-11)17(24)25-10-16(23)22-15-6-4-3-5-14(15)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate has a molecular weight of 351.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2520046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).