7,7,7-trifluoro-4-methylhepta-1,2,4-triene

C8H9F3 — CID 57250833

IUPAC7,7,7-trifluoro-4-methylhepta-1,2,4-triene
SMILESC=C=CC(C)=CCC(F)(F)F
InChIInChI=1S/C8H9F3/c1-3-4-7(2)5-6-8(9,10)11/h4-5H,1,6H2,2H3
InChIKeyAOCNUZQJXRGQJF-UHFFFAOYSA-N
MW162.15 g/mol
LogP3.23
Rot. Bonds2

About 7,7,7-trifluoro-4-methylhepta-1,2,4-triene

7,7,7-trifluoro-4-methylhepta-1,2,4-triene (PubChem CID 57250833) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 7,7,7-trifluoro-4-methylhepta-1,2,4-triene.

Molecular Properties

Compound Name7,7,7-trifluoro-4-methylhepta-1,2,4-triene
PubChem CID57250833
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name7,7,7-trifluoro-4-methylhepta-1,2,4-triene
SMILESC=C=CC(C)=CCC(F)(F)F
InChIInChI=1S/C8H9F3/c1-3-4-7(2)5-6-8(9,10)11/h4-5H,1,6H2,2H3
InChIKeyAOCNUZQJXRGQJF-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-4-methylhepta-1,2,4-triene?
The IUPAC name of 7,7,7-trifluoro-4-methylhepta-1,2,4-triene (CID 57250833) is 7,7,7-trifluoro-4-methylhepta-1,2,4-triene.
What is the SMILES notation for 7,7,7-trifluoro-4-methylhepta-1,2,4-triene?
The canonical SMILES for 7,7,7-trifluoro-4-methylhepta-1,2,4-triene is C=C=CC(C)=CCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-4-methylhepta-1,2,4-triene?
The InChIKey is AOCNUZQJXRGQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3/c1-3-4-7(2)5-6-8(9,10)11/h4-5H,1,6H2,2H3.
What are the key properties of 7,7,7-trifluoro-4-methylhepta-1,2,4-triene?
7,7,7-trifluoro-4-methylhepta-1,2,4-triene has a molecular weight of 162.15 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-4-methylhepta-1,2,4-triene is sourced from PubChem (CID 57250833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).