2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane

C11H3F19O — CID 59630617

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1
InChIInChI=1S/C11H3F19O/c12-3(13,2-1-31-2)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2H,1H2
InChIKeyLKMRAOVVQDGQBL-UHFFFAOYSA-N
MW512.11 g/mol
LogP6.03
Rot. Bonds8

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane (PubChem CID 59630617) has the molecular formula C11H3F19O and a molecular weight of 512.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane
PubChem CID59630617
Molecular FormulaC11H3F19O
Molecular Weight512.11 g/mol
Exact Mass511.99
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CO1
InChIInChI=1S/C11H3F19O/c12-3(13,2-1-31-2)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2H,1H2
InChIKeyLKMRAOVVQDGQBL-UHFFFAOYSA-N
XLogP6.03
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.11
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane (CID 59630617) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane 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)C(F)(F)C1CO1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane?
The InChIKey is LKMRAOVVQDGQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F19O/c12-3(13,2-1-31-2)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)30/h2H,1H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane has a molecular weight of 512.11 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxirane is sourced from PubChem (CID 59630617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).