methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate

C11H9BrClFO3 — CID 103354937

IUPACmethyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H9BrClFO3/c1-10(11(13,17-10)9(15)16-2)6-3-4-8(14)7(12)5-6/h3-5H,1-2H3
InChIKeyGESHAMYWCKQEKG-UHFFFAOYSA-N
MW323.55 g/mol
LogP2.94
Rot. Bonds2

About methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate

methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate (PubChem CID 103354937) has the molecular formula C11H9BrClFO3 and a molecular weight of 323.55 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
PubChem CID103354937
Molecular FormulaC11H9BrClFO3
Molecular Weight323.55 g/mol
Exact Mass321.94
IUPAC Namemethyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H9BrClFO3/c1-10(11(13,17-10)9(15)16-2)6-3-4-8(14)7(12)5-6/h3-5H,1-2H3
InChIKeyGESHAMYWCKQEKG-UHFFFAOYSA-N
XLogP2.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate (CID 103354937) is methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate is COC(=O)C1(Cl)OC1(C)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate?
The InChIKey is GESHAMYWCKQEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFO3/c1-10(11(13,17-10)9(15)16-2)6-3-4-8(14)7(12)5-6/h3-5H,1-2H3.
What are the key properties of methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate?
methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate has a molecular weight of 323.55 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 103354937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).