2-(3-chloro-4-fluorophenyl)oxirane

C8H6ClFO — CID 43200159

IUPAC2-(3-chloro-4-fluorophenyl)oxirane
SMILESFc1ccc(C2CO2)cc1Cl
InChIInChI=1S/C8H6ClFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2
InChIKeyVUAQOERANOXMJB-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.55
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)oxirane

2-(3-chloro-4-fluorophenyl)oxirane (PubChem CID 43200159) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)oxirane.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)oxirane
PubChem CID43200159
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name2-(3-chloro-4-fluorophenyl)oxirane
SMILESFc1ccc(C2CO2)cc1Cl
InChIInChI=1S/C8H6ClFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2
InChIKeyVUAQOERANOXMJB-UHFFFAOYSA-N
XLogP2.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.55
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-(3-chloro-4-fluorophenyl)oxirane?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)oxirane (CID 43200159) is 2-(3-chloro-4-fluorophenyl)oxirane.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)oxirane?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)oxirane is Fc1ccc(C2CO2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)oxirane?
The InChIKey is VUAQOERANOXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c9-6-3-5(8-4-11-8)1-2-7(6)10/h1-3,8H,4H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)oxirane?
2-(3-chloro-4-fluorophenyl)oxirane has a molecular weight of 172.59 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)oxirane is sourced from PubChem (CID 43200159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).