2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane

C10H5F15O — CID 2778502

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,1-2H2
InChIKeyNTCFPSIOLPOKNV-UHFFFAOYSA-N
MW426.12 g/mol
LogP5.15
Rot. Bonds7

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane (PubChem CID 2778502) has the molecular formula C10H5F15O and a molecular weight of 426.12 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane
PubChem CID2778502
Molecular FormulaC10H5F15O
Molecular Weight426.12 g/mol
Exact Mass426.01
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,1-2H2
InChIKeyNTCFPSIOLPOKNV-UHFFFAOYSA-N
XLogP5.15
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.12
LogP ≤ 55.15
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane (CID 2778502) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane?
The InChIKey is NTCFPSIOLPOKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F15O/c11-4(12,1-3-2-26-3)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,1-2H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane has a molecular weight of 426.12 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxirane is sourced from PubChem (CID 2778502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).