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

C12H15FO3 — CID 83922764

IUPAC2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane
SMILESCOc1cc(F)c(CCC2CO2)cc1OC
InChIInChI=1S/C12H15FO3/c1-14-11-5-8(3-4-9-7-16-9)10(13)6-12(11)15-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCEEMCQWVYZLVQS-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.17
Rot. Bonds5

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

2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane (PubChem CID 83922764) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane
PubChem CID83922764
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane
SMILESCOc1cc(F)c(CCC2CO2)cc1OC
InChIInChI=1S/C12H15FO3/c1-14-11-5-8(3-4-9-7-16-9)10(13)6-12(11)15-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCEEMCQWVYZLVQS-UHFFFAOYSA-N
XLogP2.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
CID 83931662
2-[2-(4-chloro-2,5-dimethoxyphenyl)ethyl]oxirane
CID 83943215
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
CID 83943345
2-[2-(2-ethoxy-5-fluorophenyl)ethyl]oxirane
CID 83944069
2-[2-(4-butyl-2-methoxyphenyl)ethyl]oxirane
CID 89049664
(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
CID 97180099
2-[(2R,5S)-5-[2-(5-fluoro-2-methoxyphenyl)ethyl]oxolan-2-yl]ethanamine
CID 44590694
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
2-[(2,5-difluoro-4-methoxyphenyl)methyl]morpholine
CID 67073211
2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethoxy]-N-methylethanamine
CID 65304742
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386379
2-[2-[2-[2,4-dimethyl-6-[2-(oxiran-2-yl)ethyl]phenoxy]-3,5-dimethylphenyl]ethyl]oxirane
CID 90973642

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane?
The IUPAC name of 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane (CID 83922764) is 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane.
What is the SMILES notation for 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane?
The canonical SMILES for 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane is COc1cc(F)c(CCC2CO2)cc1OC.
What is the InChIKey of 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane?
The InChIKey is CEEMCQWVYZLVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-14-11-5-8(3-4-9-7-16-9)10(13)6-12(11)15-2/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane?
2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane has a molecular weight of 226.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane is sourced from PubChem (CID 83922764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).