2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane

C13H16BrFO2 — CID 76833993

IUPAC2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane
SMILESCCC(OCC1CO1)c1cc(F)c(C)cc1Br
InChIInChI=1S/C13H16BrFO2/c1-3-13(17-7-9-6-16-9)10-5-12(15)8(2)4-11(10)14/h4-5,9,13H,3,6-7H2,1-2H3
InChIKeyDXQOYNJXTWAERC-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.76
Rot. Bonds5

About 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane

2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane (PubChem CID 76833993) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane
PubChem CID76833993
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane
SMILESCCC(OCC1CO1)c1cc(F)c(C)cc1Br
InChIInChI=1S/C13H16BrFO2/c1-3-13(17-7-9-6-16-9)10-5-12(15)8(2)4-11(10)14/h4-5,9,13H,3,6-7H2,1-2H3
InChIKeyDXQOYNJXTWAERC-UHFFFAOYSA-N
XLogP3.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.76
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-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane?
The IUPAC name of 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane (CID 76833993) is 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane.
What is the SMILES notation for 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane?
The canonical SMILES for 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane is CCC(OCC1CO1)c1cc(F)c(C)cc1Br.
What is the InChIKey of 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane?
The InChIKey is DXQOYNJXTWAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-3-13(17-7-9-6-16-9)10-5-12(15)8(2)4-11(10)14/h4-5,9,13H,3,6-7H2,1-2H3.
What are the key properties of 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane?
2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane has a molecular weight of 303.17 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-fluoro-4-methylphenyl)propoxymethyl]oxirane is sourced from PubChem (CID 76833993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).