[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H18F3NO3S — CID 25163598

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3NO3S/c1-12-7-8-14(9-13(12)2)27-11-18(25)26-10-17(24)23-16-6-4-3-5-15(16)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyCNAHESCKEYBSSH-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.60
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 25163598) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID25163598
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1C
InChIInChI=1S/C19H18F3NO3S/c1-12-7-8-14(9-13(12)2)27-11-18(25)26-10-17(24)23-16-6-4-3-5-15(16)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyCNAHESCKEYBSSH-UHFFFAOYSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24982738
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CID 2591522
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CID 4385553
CID 4385553
CID 8902785
CID 8902785
CID 2616578
CID 2616578
CID 9119695
CID 9119695
CID 24980993
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CID 24982897
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CID 24687514
CID 24687514

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 25163598) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1C.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is CNAHESCKEYBSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-12-7-8-14(9-13(12)2)27-11-18(25)26-10-17(24)23-16-6-4-3-5-15(16)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 397.42 g/mol, XLogP of 4.60, 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 25163598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).