2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane

C19H24F2O — CID 89181493

IUPAC2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane
SMILESCCCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C19H24F2O/c1-2-3-11-4-5-13-12(11)6-7-14(13)15-8-9-16(17-10-22-17)19(21)18(15)20/h8-9,11-14,17H,2-7,10H2,1H3
InChIKeyZFYFRAWHHXSXDR-UHFFFAOYSA-N
MW306.40 g/mol
LogP5.36
Rot. Bonds4

About 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane

2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane (PubChem CID 89181493) has the molecular formula C19H24F2O and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane
PubChem CID89181493
Molecular FormulaC19H24F2O
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane
SMILESCCCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12
InChIInChI=1S/C19H24F2O/c1-2-3-11-4-5-13-12(11)6-7-14(13)15-8-9-16(17-10-22-17)19(21)18(15)20/h8-9,11-14,17H,2-7,10H2,1H3
InChIKeyZFYFRAWHHXSXDR-UHFFFAOYSA-N
XLogP5.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.40
LogP ≤ 55.36
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-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane?
The IUPAC name of 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane (CID 89181493) is 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane?
The canonical SMILES for 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane is CCCC1CCC2C(c3ccc(C4CO4)c(F)c3F)CCC12.
What is the InChIKey of 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane?
The InChIKey is ZFYFRAWHHXSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O/c1-2-3-11-4-5-13-12(11)6-7-14(13)15-8-9-16(17-10-22-17)19(21)18(15)20/h8-9,11-14,17H,2-7,10H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane?
2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane has a molecular weight of 306.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)phenyl]oxirane is sourced from PubChem (CID 89181493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).