(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane

C13H16BrFO2 — CID 58580993

IUPAC(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OC[C@H]1CO1)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO2/c1-2-3-13(17-8-10-7-16-10)11-6-9(15)4-5-12(11)14/h4-6,10,13H,2-3,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyJKTDEVUFFWFWER-ZWNOBZJWSA-N
MW303.17 g/mol
LogP3.84
Rot. Bonds6

About (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane

(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane (PubChem CID 58580993) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane
PubChem CID58580993
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OC[C@H]1CO1)c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFO2/c1-2-3-13(17-8-10-7-16-10)11-6-9(15)4-5-12(11)14/h4-6,10,13H,2-3,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyJKTDEVUFFWFWER-ZWNOBZJWSA-N
XLogP3.84
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.84
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 (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane (CID 58580993) is (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane is CCC[C@@H](OC[C@H]1CO1)c1cc(F)ccc1Br.
What is the InChIKey of (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane?
The InChIKey is JKTDEVUFFWFWER-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-2-3-13(17-8-10-7-16-10)11-6-9(15)4-5-12(11)14/h4-6,10,13H,2-3,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane?
(2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane has a molecular weight of 303.17 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-(2-bromo-5-fluorophenyl)butoxy]methyl]oxirane is sourced from PubChem (CID 58580993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).