4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene

C9H4F12 — CID 71402022

IUPAC4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene
SMILESC=CC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F12/c1-2-3-4(10)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h2-3H,1H2
InChIKeyNUPKTKVGELCXPF-UHFFFAOYSA-N
MW340.11 g/mol
LogP5.13
Rot. Bonds5

About 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene

4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene (PubChem CID 71402022) has the molecular formula C9H4F12 and a molecular weight of 340.11 g/mol. Its IUPAC name is 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene.

Molecular Properties

Compound Name4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene
PubChem CID71402022
Molecular FormulaC9H4F12
Molecular Weight340.11 g/mol
Exact Mass340.01
IUPAC Name4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene
SMILESC=CC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F12/c1-2-3-4(10)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h2-3H,1H2
InChIKeyNUPKTKVGELCXPF-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.11
LogP ≤ 55.13
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 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene?
The IUPAC name of 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene (CID 71402022) is 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene.
What is the SMILES notation for 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene?
The canonical SMILES for 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene is C=CC=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene?
The InChIKey is NUPKTKVGELCXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12/c1-2-3-4(10)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)21/h2-3H,1H2.
What are the key properties of 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene?
4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene has a molecular weight of 340.11 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6,7,7,8,8,9,9,9-dodecafluoronona-1,3-diene is sourced from PubChem (CID 71402022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).