3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole

C15H8F13NO — CID 11081098

IUPAC3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C15H8F13NO/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5,9H,6H2
InChIKeyYRGWBIZBVALVSQ-UHFFFAOYSA-N
MW465.21 g/mol
LogP5.92
Rot. Bonds6

About 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole

3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole (PubChem CID 11081098) has the molecular formula C15H8F13NO and a molecular weight of 465.21 g/mol. Its IUPAC name is 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole
PubChem CID11081098
Molecular FormulaC15H8F13NO
Molecular Weight465.21 g/mol
Exact Mass465.04
IUPAC Name3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC(c2ccccc2)=NO1
InChIInChI=1S/C15H8F13NO/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5,9H,6H2
InChIKeyYRGWBIZBVALVSQ-UHFFFAOYSA-N
XLogP5.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.21
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole (CID 11081098) is 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-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)C1CC(c2ccccc2)=NO1.
What is the InChIKey of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is YRGWBIZBVALVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F13NO/c16-10(17,9-6-8(29-30-9)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5,9H,6H2.
What are the key properties of 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole?
3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 465.21 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 11081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).