2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene

C15H12F14 — CID 90965459

IUPAC2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene
SMILESCC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)C(F)(F)F)CC=CCC1
InChIInChI=1S/C15H12F14/c1-7-5-3-2-4-6-8(10(16,17)12(20,21)14(24,25)26)9(7)11(18,19)13(22,23)15(27,28)29/h2,4,8H,3,5-6H2,1H3
InChIKeyOOEMYJNDTWLXEL-UHFFFAOYSA-N
MW458.23 g/mol
LogP7.32
Rot. Bonds4

About 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene

2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene (PubChem CID 90965459) has the molecular formula C15H12F14 and a molecular weight of 458.23 g/mol. Its IUPAC name is 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene.

Molecular Properties

Compound Name2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene
PubChem CID90965459
Molecular FormulaC15H12F14
Molecular Weight458.23 g/mol
Exact Mass458.07
IUPAC Name2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene
SMILESCC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)C(F)(F)F)CC=CCC1
InChIInChI=1S/C15H12F14/c1-7-5-3-2-4-6-8(10(16,17)12(20,21)14(24,25)26)9(7)11(18,19)13(22,23)15(27,28)29/h2,4,8H,3,5-6H2,1H3
InChIKeyOOEMYJNDTWLXEL-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene?
The IUPAC name of 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene (CID 90965459) is 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene.
What is the SMILES notation for 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene?
The canonical SMILES for 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene is CC1=C(C(F)(F)C(F)(F)C(F)(F)F)C(C(F)(F)C(F)(F)C(F)(F)F)CC=CCC1.
What is the InChIKey of 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene?
The InChIKey is OOEMYJNDTWLXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F14/c1-7-5-3-2-4-6-8(10(16,17)12(20,21)14(24,25)26)9(7)11(18,19)13(22,23)15(27,28)29/h2,4,8H,3,5-6H2,1H3.
What are the key properties of 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene?
2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene has a molecular weight of 458.23 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylcycloocta-1,5-diene is sourced from PubChem (CID 90965459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).