1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene

C9H2F16 — CID 76545609

IUPAC1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene
SMILESFC(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F16/c10-3(11,1-2-4(12,13)8(20,21)22)5(14,15)6(16,17)7(18,19)9(23,24)25/h1-2H
InChIKeyIKEULTDRFFGVIG-UHFFFAOYSA-N
MW414.08 g/mol
LogP5.84
Rot. Bonds5

About 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene

1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene (PubChem CID 76545609) has the molecular formula C9H2F16 and a molecular weight of 414.08 g/mol. Its IUPAC name is 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene.

Molecular Properties

Compound Name1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene
PubChem CID76545609
Molecular FormulaC9H2F16
Molecular Weight414.08 g/mol
Exact Mass413.99
IUPAC Name1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene
SMILESFC(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F16/c10-3(11,1-2-4(12,13)8(20,21)22)5(14,15)6(16,17)7(18,19)9(23,24)25/h1-2H
InChIKeyIKEULTDRFFGVIG-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.08
LogP ≤ 55.84
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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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-Hexacosafluorotetradec-7-ene
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CID 12951081
(5E)-5H,6H-Octadecafluorodec-5-ene
CID 5702804
(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene
CID 5708696
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CID 2776255
1,1,1,2,2,3,3,6,6,7,7,8,8,8-Tetradecafluorooct-4-ene
CID 54112968
4,5,5,6,6,7,7,8,8,9,9,9-Dodecafluoronona-1,3-diene
CID 71402022
1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,10-Octadecafluorodec-4-ene
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene?
The IUPAC name of 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene (CID 76545609) is 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene.
What is the SMILES notation for 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene?
The canonical SMILES for 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene is FC(F)(F)C(F)(F)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene?
The InChIKey is IKEULTDRFFGVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F16/c10-3(11,1-2-4(12,13)8(20,21)22)5(14,15)6(16,17)7(18,19)9(23,24)25/h1-2H.
What are the key properties of 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene?
1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene has a molecular weight of 414.08 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-3-ene is sourced from PubChem (CID 76545609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).