2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane

C18H22F2O — CID 89181502

IUPAC2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane
SMILESCCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C18H22F2O/c1-2-10-3-4-12-11(10)5-6-13(12)14-7-8-15(16-9-21-16)18(20)17(14)19/h7-8,10-13,16H,2-6,9H2,1H3
InChIKeyLXMCFPHWLRKSCG-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.97
Rot. Bonds3

About 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane

2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane (PubChem CID 89181502) has the molecular formula C18H22F2O and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane.

Molecular Properties

Compound Name2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane
PubChem CID89181502
Molecular FormulaC18H22F2O
Molecular Weight292.37 g/mol
Exact Mass292.16
IUPAC Name2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane
SMILESCCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C18H22F2O/c1-2-10-3-4-12-11(10)5-6-13(12)14-7-8-15(16-9-21-16)18(20)17(14)19/h7-8,10-13,16H,2-6,9H2,1H3
InChIKeyLXMCFPHWLRKSCG-UHFFFAOYSA-N
XLogP4.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.97
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-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane?
The IUPAC name of 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane (CID 89181502) is 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane.
What is the SMILES notation for 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane?
The canonical SMILES for 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane is CCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12.
What is the InChIKey of 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane?
The InChIKey is LXMCFPHWLRKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O/c1-2-10-3-4-12-11(10)5-6-13(12)14-7-8-15(16-9-21-16)18(20)17(14)19/h7-8,10-13,16H,2-6,9H2,1H3.
What are the key properties of 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane?
2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane has a molecular weight of 292.37 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89181502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).