tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate

C16H19Br2FO4 — CID 54115982

IUPACtert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
SMILESCCOC(=O)C(c1ccccc1C(=O)OC(C)(C)C)C(F)(Br)Br
InChIInChI=1S/C16H19Br2FO4/c1-5-22-14(21)12(16(17,18)19)10-8-6-7-9-11(10)13(20)23-15(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyNKJONMNKMPNYOB-UHFFFAOYSA-N
MW454.13 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate

tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate (PubChem CID 54115982) has the molecular formula C16H19Br2FO4 and a molecular weight of 454.13 g/mol. Its IUPAC name is tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
PubChem CID54115982
Molecular FormulaC16H19Br2FO4
Molecular Weight454.13 g/mol
Exact Mass451.96
IUPAC Nametert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
SMILESCCOC(=O)C(c1ccccc1C(=O)OC(C)(C)C)C(F)(Br)Br
InChIInChI=1S/C16H19Br2FO4/c1-5-22-14(21)12(16(17,18)19)10-8-6-7-9-11(10)13(20)23-15(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyNKJONMNKMPNYOB-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.13
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate?
The IUPAC name of tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate (CID 54115982) is tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate?
The canonical SMILES for tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate is CCOC(=O)C(c1ccccc1C(=O)OC(C)(C)C)C(F)(Br)Br.
What is the InChIKey of tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate?
The InChIKey is NKJONMNKMPNYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2FO4/c1-5-22-14(21)12(16(17,18)19)10-8-6-7-9-11(10)13(20)23-15(2,3)4/h6-9,12H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate?
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate has a molecular weight of 454.13 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate is sourced from PubChem (CID 54115982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).