2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane

C14H18F2O — CID 83936121

IUPAC2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(F)ccc1F
InChIInChI=1S/C14H18F2O/c1-3-9(7-14-13(4-2)17-14)11-8-10(15)5-6-12(11)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3
InChIKeySINMHBCHCACWNE-UHFFFAOYSA-N
MW240.29 g/mol
LogP4.03
Rot. Bonds5

About 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane

2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane (PubChem CID 83936121) has the molecular formula C14H18F2O and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
PubChem CID83936121
Molecular FormulaC14H18F2O
Molecular Weight240.29 g/mol
Exact Mass240.13
IUPAC Name2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(F)ccc1F
InChIInChI=1S/C14H18F2O/c1-3-9(7-14-13(4-2)17-14)11-8-10(15)5-6-12(11)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3
InChIKeySINMHBCHCACWNE-UHFFFAOYSA-N
XLogP4.03
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 54.03
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-ethyl-3-[2-(2-fluoro-4,5-dimethylphenyl)butyl]oxirane
CID 83931680
4-fluoro-3-pentan-3-ylbenzenethiol
CID 143472032
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
3-(2-chloro-5-fluorophenyl)pentanal
CID 83835553
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
CID 61086565
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
2-ethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]oxirane
CID 83931797
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
3-(2,5-difluorophenyl)-4-methylpentanal
CID 83835212
4-fluoro-2-pentan-3-yl-1-propylbenzene
CID 170087040

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane (CID 83936121) is 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1cc(F)ccc1F.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane?
The InChIKey is SINMHBCHCACWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O/c1-3-9(7-14-13(4-2)17-14)11-8-10(15)5-6-12(11)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3.
What are the key properties of 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane?
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane has a molecular weight of 240.29 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83936121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).