ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate

C15H18BrFO3 — CID 83047457

IUPACethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC1(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H18BrFO3/c1-4-8-15(13(18)19-5-2)14(3,20-15)11-7-6-10(16)9-12(11)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKYYLVGSPKUVEOD-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate

ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate (PubChem CID 83047457) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate
PubChem CID83047457
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Nameethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate
SMILESCCCC1(C(=O)OCC)OC1(C)c1ccc(Br)cc1F
InChIInChI=1S/C15H18BrFO3/c1-4-8-15(13(18)19-5-2)14(3,20-15)11-7-6-10(16)9-12(11)17/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKYYLVGSPKUVEOD-UHFFFAOYSA-N
XLogP3.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate (CID 83047457) is ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate is CCCC1(C(=O)OCC)OC1(C)c1ccc(Br)cc1F.
What is the InChIKey of ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate?
The InChIKey is KYYLVGSPKUVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-4-8-15(13(18)19-5-2)14(3,20-15)11-7-6-10(16)9-12(11)17/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate?
ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-fluorophenyl)-3-methyl-2-propyloxirane-2-carboxylate is sourced from PubChem (CID 83047457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).