(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene

C10H5F13 — CID 122360969

IUPAC(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene
SMILESC=C/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F13/c1-2-3-4-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H,1H2/b4-3+
InChIKeyPUTFFSRJABOVAD-ONEGZZNKSA-N
MW372.12 g/mol
LogP5.67
Rot. Bonds4

About (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene

(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene (PubChem CID 122360969) has the molecular formula C10H5F13 and a molecular weight of 372.12 g/mol. Its IUPAC name is (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene.

Molecular Properties

Compound Name(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene
PubChem CID122360969
Molecular FormulaC10H5F13
Molecular Weight372.12 g/mol
Exact Mass372.02
IUPAC Name(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene
SMILESC=C/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F13/c1-2-3-4-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H,1H2/b4-3+
InChIKeyPUTFFSRJABOVAD-ONEGZZNKSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.12
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene?
The IUPAC name of (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene (CID 122360969) is (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene.
What is the SMILES notation for (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene?
The canonical SMILES for (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene is C=C/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene?
The InChIKey is PUTFFSRJABOVAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H5F13/c1-2-3-4-5(8(15,16)17,9(18,19)20)6(11,12)7(13,14)10(21,22)23/h2-4H,1H2/b4-3+.
What are the key properties of (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene?
(3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene has a molecular weight of 372.12 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,6,7,7,8,8,8-heptafluoro-5,5-bis(trifluoromethyl)octa-1,3-diene is sourced from PubChem (CID 122360969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).