2-(5-chloro-2-fluorophenyl)-2-methyloxirane

C9H8ClFO — CID 82468551

IUPAC2-(5-chloro-2-fluorophenyl)-2-methyloxirane
SMILESCC1(c2cc(Cl)ccc2F)CO1
InChIInChI=1S/C9H8ClFO/c1-9(5-12-9)7-4-6(10)2-3-8(7)11/h2-4H,5H2,1H3
InChIKeyBULWPZYZUDPADB-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.72
Rot. Bonds1

About 2-(5-chloro-2-fluorophenyl)-2-methyloxirane

2-(5-chloro-2-fluorophenyl)-2-methyloxirane (PubChem CID 82468551) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-2-methyloxirane
PubChem CID82468551
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name2-(5-chloro-2-fluorophenyl)-2-methyloxirane
SMILESCC1(c2cc(Cl)ccc2F)CO1
InChIInChI=1S/C9H8ClFO/c1-9(5-12-9)7-4-6(10)2-3-8(7)11/h2-4H,5H2,1H3
InChIKeyBULWPZYZUDPADB-UHFFFAOYSA-N
XLogP2.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5-chloro-2-fluorophenyl)-2-methyloxirane?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-methyloxirane (CID 82468551) is 2-(5-chloro-2-fluorophenyl)-2-methyloxirane.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-2-methyloxirane?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-2-methyloxirane is CC1(c2cc(Cl)ccc2F)CO1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-2-methyloxirane?
The InChIKey is BULWPZYZUDPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c1-9(5-12-9)7-4-6(10)2-3-8(7)11/h2-4H,5H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-2-methyloxirane?
2-(5-chloro-2-fluorophenyl)-2-methyloxirane has a molecular weight of 186.61 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-2-methyloxirane is sourced from PubChem (CID 82468551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).