5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole

C16H7F17N2O — CID 91710323

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C16H7F17N2O/c17-9(18,8-4-7(35-36-8)6-2-1-3-34-5-6)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3,5,8H,4H2
InChIKeyYPYKSKZFWDVJAZ-UHFFFAOYSA-N
MW566.21 g/mol
LogP6.58
Rot. Bonds8

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole (PubChem CID 91710323) has the molecular formula C16H7F17N2O and a molecular weight of 566.21 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
PubChem CID91710323
Molecular FormulaC16H7F17N2O
Molecular Weight566.21 g/mol
Exact Mass566.03
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC(c2cccnc2)=NO1
InChIInChI=1S/C16H7F17N2O/c17-9(18,8-4-7(35-36-8)6-2-1-3-34-5-6)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3,5,8H,4H2
InChIKeyYPYKSKZFWDVJAZ-UHFFFAOYSA-N
XLogP6.58
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.21
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole (CID 91710323) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC(c2cccnc2)=NO1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is YPYKSKZFWDVJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F17N2O/c17-9(18,8-4-7(35-36-8)6-2-1-3-34-5-6)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-3,5,8H,4H2.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole?
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 566.21 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91710323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).