ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate

C17H24FNO3 — CID 10781198

IUPACethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H24FNO3/c1-6-22-17(21)14(18)16(20)19-15-12(10(2)3)8-7-9-13(15)11(4)5/h7-11,14H,6H2,1-5H3,(H,19,20)
InChIKeyZZBBQJBAOMMPDJ-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate

ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate (PubChem CID 10781198) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
PubChem CID10781198
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nameethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C17H24FNO3/c1-6-22-17(21)14(18)16(20)19-15-12(10(2)3)8-7-9-13(15)11(4)5/h7-11,14H,6H2,1-5H3,(H,19,20)
InChIKeyZZBBQJBAOMMPDJ-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.77
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 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate (CID 10781198) is ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate is CCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The InChIKey is ZZBBQJBAOMMPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-6-22-17(21)14(18)16(20)19-15-12(10(2)3)8-7-9-13(15)11(4)5/h7-11,14H,6H2,1-5H3,(H,19,20).
What are the key properties of ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate has a molecular weight of 309.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 10781198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).