3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene

C10H6F12 — CID 87422931

IUPAC3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F12/c1-3-5(11,8(16,17)10(20,21)22)7(14,15)9(18,19)6(12,13)4-2/h3-4H,1-2H2
InChIKeyNCFDKEKVJZDNPJ-UHFFFAOYSA-N
MW354.13 g/mol
LogP5.17
Rot. Bonds6

About 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene

3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene (PubChem CID 87422931) has the molecular formula C10H6F12 and a molecular weight of 354.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene.

Molecular Properties

Compound Name3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene
PubChem CID87422931
Molecular FormulaC10H6F12
Molecular Weight354.13 g/mol
Exact Mass354.03
IUPAC Name3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F12/c1-3-5(11,8(16,17)10(20,21)22)7(14,15)9(18,19)6(12,13)4-2/h3-4H,1-2H2
InChIKeyNCFDKEKVJZDNPJ-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.13
LogP ≤ 55.17
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 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene?
The IUPAC name of 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene (CID 87422931) is 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene.
What is the SMILES notation for 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene?
The canonical SMILES for 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene is C=CC(F)(F)C(F)(F)C(F)(F)C(F)(C=C)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene?
The InChIKey is NCFDKEKVJZDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F12/c1-3-5(11,8(16,17)10(20,21)22)7(14,15)9(18,19)6(12,13)4-2/h3-4H,1-2H2.
What are the key properties of 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene?
3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene has a molecular weight of 354.13 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6-heptafluoro-6-(1,1,2,2,2-pentafluoroethyl)octa-1,7-diene is sourced from PubChem (CID 87422931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).