2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane

C12H14F2O — CID 83936226

IUPAC2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane
SMILESCCC1OC1CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O/c1-2-11-12(15-11)6-4-8-3-5-9(13)10(14)7-8/h3,5,7,11-12H,2,4,6H2,1H3
InChIKeyRORCUYFBSOGGIP-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.07
Rot. Bonds4

About 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane

2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane (PubChem CID 83936226) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane
PubChem CID83936226
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane
SMILESCCC1OC1CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O/c1-2-11-12(15-11)6-4-8-3-5-9(13)10(14)7-8/h3,5,7,11-12H,2,4,6H2,1H3
InChIKeyRORCUYFBSOGGIP-UHFFFAOYSA-N
XLogP3.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.07
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-(4-chlorophenyl)ethyl]-3-ethyloxirane
CID 83931190
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
1,2-difluoro-4-propylbenzene;methane
CID 160697343
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
(2S,5R)-2-[2-(3,4-difluorophenyl)ethyl]-5-methylpyrrolidine
CID 70897405
CID 54106542
CID 54106542
2-ethyl-3-[2-(2-fluoro-4,5-dipropoxyphenyl)ethyl]oxirane
CID 83923264
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069
1,2-difluoro-4-(2-methylsulfanylethyl)benzene
CID 130735643

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane (CID 83936226) is 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane is CCC1OC1CCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane?
The InChIKey is RORCUYFBSOGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-2-11-12(15-11)6-4-8-3-5-9(13)10(14)7-8/h3,5,7,11-12H,2,4,6H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane?
2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane has a molecular weight of 212.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]-3-ethyloxirane is sourced from PubChem (CID 83936226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).