2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane

C12H14BrFO2 — CID 88571554

IUPAC2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccc([C@@H](C)OCC2CO2)c(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7-3-4-10(11(13)12(7)14)8(2)15-5-9-6-16-9/h3-4,8-9H,5-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyJJCJUTZIUJWASP-VEDVMXKPSA-N
MW289.14 g/mol
LogP3.37
Rot. Bonds4

About 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane

2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane (PubChem CID 88571554) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
PubChem CID88571554
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccc([C@@H](C)OCC2CO2)c(Br)c1F
InChIInChI=1S/C12H14BrFO2/c1-7-3-4-10(11(13)12(7)14)8(2)15-5-9-6-16-9/h3-4,8-9H,5-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyJJCJUTZIUJWASP-VEDVMXKPSA-N
XLogP3.37
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane?
The IUPAC name of 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane (CID 88571554) is 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane is Cc1ccc([C@@H](C)OCC2CO2)c(Br)c1F.
What is the InChIKey of 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane?
The InChIKey is JJCJUTZIUJWASP-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-7-3-4-10(11(13)12(7)14)8(2)15-5-9-6-16-9/h3-4,8-9H,5-6H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane?
2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane has a molecular weight of 289.14 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 88571554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).