ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C15H18F3NO4 — CID 19578105

IUPACethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc(CC)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-10-5-7-11(8-6-10)19-12(20)9-14(22,15(16,17)18)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyKIIKXSGXXCUFQT-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 19578105) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID19578105
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Nameethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)C(O)(CC(=O)Nc1ccc(CC)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-3-10-5-7-11(8-6-10)19-12(20)9-14(22,15(16,17)18)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyKIIKXSGXXCUFQT-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 19578105) is ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is CCOC(=O)C(O)(CC(=O)Nc1ccc(CC)cc1)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is KIIKXSGXXCUFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-3-10-5-7-11(8-6-10)19-12(20)9-14(22,15(16,17)18)13(21)23-4-2/h5-8,22H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 333.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 19578105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).