1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene

C8H2F12 — CID 87667428

IUPAC1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene
SMILESFC(=C(F)C(F)(F)C(=CC(F)(F)F)C(F)(F)F)C(F)F
InChIInChI=1S/C8H2F12/c9-3(5(11)12)4(10)7(16,17)2(8(18,19)20)1-6(13,14)15/h1,5H
InChIKeyGKJSGUSJMDYWBR-UHFFFAOYSA-N
MW326.08 g/mol
LogP5.09
Rot. Bonds3

About 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene

1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene (PubChem CID 87667428) has the molecular formula C8H2F12 and a molecular weight of 326.08 g/mol. Its IUPAC name is 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene.

Molecular Properties

Compound Name1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene
PubChem CID87667428
Molecular FormulaC8H2F12
Molecular Weight326.08 g/mol
Exact Mass326.00
IUPAC Name1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene
SMILESFC(=C(F)C(F)(F)C(=CC(F)(F)F)C(F)(F)F)C(F)F
InChIInChI=1S/C8H2F12/c9-3(5(11)12)4(10)7(16,17)2(8(18,19)20)1-6(13,14)15/h1,5H
InChIKeyGKJSGUSJMDYWBR-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.08
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene?
The IUPAC name of 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene (CID 87667428) is 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene.
What is the SMILES notation for 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene?
The canonical SMILES for 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene is FC(=C(F)C(F)(F)C(=CC(F)(F)F)C(F)(F)F)C(F)F.
What is the InChIKey of 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene?
The InChIKey is GKJSGUSJMDYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12/c9-3(5(11)12)4(10)7(16,17)2(8(18,19)20)1-6(13,14)15/h1,5H.
What are the key properties of 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene?
1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene has a molecular weight of 326.08 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,6,7,7-nonafluoro-3-(trifluoromethyl)hepta-2,5-diene is sourced from PubChem (CID 87667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).