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

C7F12 — CID 12789891

IUPAC1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene
SMILESFC(F)=C=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12/c8-3(9)1-2(5(12,13)14)4(10,11)6(15,16)7(17,18)19
InChIKeyYHBYSSFKDMPAIH-UHFFFAOYSA-N
MW312.05 g/mol
LogP4.69
Rot. Bonds2

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

1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene (PubChem CID 12789891) has the molecular formula C7F12 and a molecular weight of 312.05 g/mol. Its IUPAC name is 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene.

Molecular Properties

Compound Name1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene
PubChem CID12789891
Molecular FormulaC7F12
Molecular Weight312.05 g/mol
Exact Mass311.98
IUPAC Name1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene
SMILESFC(F)=C=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12/c8-3(9)1-2(5(12,13)14)4(10,11)6(15,16)7(17,18)19
InChIKeyYHBYSSFKDMPAIH-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene?
The IUPAC name of 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene (CID 12789891) is 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene.
What is the SMILES notation for 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene?
The canonical SMILES for 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene is FC(F)=C=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene?
The InChIKey is YHBYSSFKDMPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F12/c8-3(9)1-2(5(12,13)14)4(10,11)6(15,16)7(17,18)19.
What are the key properties of 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene?
1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene has a molecular weight of 312.05 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4,5,5,6,6,6-nonafluoro-3-(trifluoromethyl)hexa-1,2-diene is sourced from PubChem (CID 12789891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).