2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane

C12H15FO — CID 83931662

IUPAC2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
SMILESCc1cc(F)c(CCC2CO2)cc1C
InChIInChI=1S/C12H15FO/c1-8-5-10(3-4-11-7-14-11)12(13)6-9(8)2/h5-6,11H,3-4,7H2,1-2H3
InChIKeyBRYUNBVPVJOJTF-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.77
Rot. Bonds3

About 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane

2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane (PubChem CID 83931662) has the molecular formula C12H15FO and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
PubChem CID83931662
Molecular FormulaC12H15FO
Molecular Weight194.25 g/mol
Exact Mass194.11
IUPAC Name2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
SMILESCc1cc(F)c(CCC2CO2)cc1C
InChIInChI=1S/C12H15FO/c1-8-5-10(3-4-11-7-14-11)12(13)6-9(8)2/h5-6,11H,3-4,7H2,1-2H3
InChIKeyBRYUNBVPVJOJTF-UHFFFAOYSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.77
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-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane?
The IUPAC name of 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane (CID 83931662) is 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane.
What is the SMILES notation for 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane?
The canonical SMILES for 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane is Cc1cc(F)c(CCC2CO2)cc1C.
What is the InChIKey of 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane?
The InChIKey is BRYUNBVPVJOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO/c1-8-5-10(3-4-11-7-14-11)12(13)6-9(8)2/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane?
2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane has a molecular weight of 194.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane is sourced from PubChem (CID 83931662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).