2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane

C16H23FO — CID 83931680

IUPAC2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
SMILESCCC(CC1OC1CC)c1cc(C)c(C)cc1F
InChIInChI=1S/C16H23FO/c1-5-12(9-16-15(6-2)18-16)13-7-10(3)11(4)8-14(13)17/h7-8,12,15-16H,5-6,9H2,1-4H3
InChIKeyYFVBJEFRWNVGPR-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.50
Rot. Bonds5

About 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane

2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane (PubChem CID 83931680) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane.

Molecular Properties

Compound Name2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
PubChem CID83931680
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
SMILESCCC(CC1OC1CC)c1cc(C)c(C)cc1F
InChIInChI=1S/C16H23FO/c1-5-12(9-16-15(6-2)18-16)13-7-10(3)11(4)8-14(13)17/h7-8,12,15-16H,5-6,9H2,1-4H3
InChIKeyYFVBJEFRWNVGPR-UHFFFAOYSA-N
XLogP4.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.50
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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Related Compounds

2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1-fluoro-2-[(Z)-hept-5-en-3-yl]-4,5-dimethylbenzene
CID 83931667
4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
CID 83923505
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
1-amino-4-(2-fluoro-4,5-dimethylphenyl)hexan-2-ol
CID 83931690
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
4-fluoro-3-pentan-3-ylbenzenethiol
CID 143472032
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane?
The IUPAC name of 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane (CID 83931680) is 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane.
What is the SMILES notation for 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane?
The canonical SMILES for 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane is CCC(CC1OC1CC)c1cc(C)c(C)cc1F.
What is the InChIKey of 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane?
The InChIKey is YFVBJEFRWNVGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-5-12(9-16-15(6-2)18-16)13-7-10(3)11(4)8-14(13)17/h7-8,12,15-16H,5-6,9H2,1-4H3.
What are the key properties of 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane?
2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane has a molecular weight of 250.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane is sourced from PubChem (CID 83931680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).