ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

C18H22F3NO3 — CID 2836832

IUPACethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C18H22F3NO3/c1-2-25-17(24)15(12-7-4-3-5-8-12)16(23)22-14-10-6-9-13(11-14)18(19,20)21/h6,9-12,15H,2-5,7-8H2,1H3,(H,22,23)
InChIKeyDZQLICJUTQAYBW-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 2836832) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID2836832
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nameethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C18H22F3NO3/c1-2-25-17(24)15(12-7-4-3-5-8-12)16(23)22-14-10-6-9-13(11-14)18(19,20)21/h6,9-12,15H,2-5,7-8H2,1H3,(H,22,23)
InChIKeyDZQLICJUTQAYBW-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (CID 2836832) is ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is CCOC(=O)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is DZQLICJUTQAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-2-25-17(24)15(12-7-4-3-5-8-12)16(23)22-14-10-6-9-13(11-14)18(19,20)21/h6,9-12,15H,2-5,7-8H2,1H3,(H,22,23).
What are the key properties of ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 357.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 2836832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).