2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane

C12H8F16O — CID 19707572

IUPAC2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane
SMILESCC(F)(C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F16O/c1-5(13,6(14,15)2-4-3-29-4)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h4H,2-3H2,1H3
InChIKeyWHWONOGFYUEVQM-UHFFFAOYSA-N
MW472.16 g/mol
LogP5.88
Rot. Bonds8

About 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane

2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane (PubChem CID 19707572) has the molecular formula C12H8F16O and a molecular weight of 472.16 g/mol. Its IUPAC name is 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane
PubChem CID19707572
Molecular FormulaC12H8F16O
Molecular Weight472.16 g/mol
Exact Mass472.03
IUPAC Name2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane
SMILESCC(F)(C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F16O/c1-5(13,6(14,15)2-4-3-29-4)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h4H,2-3H2,1H3
InChIKeyWHWONOGFYUEVQM-UHFFFAOYSA-N
XLogP5.88
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.16
LogP ≤ 55.88
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-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane?
The IUPAC name of 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane (CID 19707572) is 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane.
What is the SMILES notation for 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane?
The canonical SMILES for 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane is CC(F)(C(F)(F)CC1CO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane?
The InChIKey is WHWONOGFYUEVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F16O/c1-5(13,6(14,15)2-4-3-29-4)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)28/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane?
2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane has a molecular weight of 472.16 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-3-methylnonyl)oxirane is sourced from PubChem (CID 19707572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).