2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane

C13H16ClFO2 — CID 21279337

IUPAC2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane
SMILESCCCCc1cc(OCC2(F)CO2)ccc1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-3-4-10-7-11(5-6-12(10)14)16-8-13(15)9-17-13/h5-7H,2-4,8-9H2,1H3
InChIKeyWEYHNAAYUGEVLC-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.76
Rot. Bonds6

About 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane

2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane (PubChem CID 21279337) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane.

Molecular Properties

Compound Name2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane
PubChem CID21279337
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane
SMILESCCCCc1cc(OCC2(F)CO2)ccc1Cl
InChIInChI=1S/C13H16ClFO2/c1-2-3-4-10-7-11(5-6-12(10)14)16-8-13(15)9-17-13/h5-7H,2-4,8-9H2,1H3
InChIKeyWEYHNAAYUGEVLC-UHFFFAOYSA-N
XLogP3.76
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
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-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane?
The IUPAC name of 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane (CID 21279337) is 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane.
What is the SMILES notation for 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane?
The canonical SMILES for 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane is CCCCc1cc(OCC2(F)CO2)ccc1Cl.
What is the InChIKey of 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane?
The InChIKey is WEYHNAAYUGEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-2-3-4-10-7-11(5-6-12(10)14)16-8-13(15)9-17-13/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane?
2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane has a molecular weight of 258.72 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-chlorophenoxy)methyl]-2-fluorooxirane is sourced from PubChem (CID 21279337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).