ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate

C14H16BrFO3 — CID 79298904

IUPACethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFO3/c1-4-14(12(17)18-5-2)13(3,19-14)9-6-7-11(16)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKeyKPBCBEHNFBZZJA-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate

ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate (PubChem CID 79298904) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
PubChem CID79298904
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Nameethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFO3/c1-4-14(12(17)18-5-2)13(3,19-14)9-6-7-11(16)10(15)8-9/h6-8H,4-5H2,1-3H3
InChIKeyKPBCBEHNFBZZJA-UHFFFAOYSA-N
XLogP3.55
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.55
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-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate (CID 79298904) is ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate is CCOC(=O)C1(CC)OC1(C)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
The InChIKey is KPBCBEHNFBZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c1-4-14(12(17)18-5-2)13(3,19-14)9-6-7-11(16)10(15)8-9/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate?
ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate has a molecular weight of 331.18 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-fluorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 79298904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).