1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene

C8H11F3 — CID 71376689

IUPAC1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene
SMILESCC=C(C)C(C)=CC(F)(F)F
InChIInChI=1S/C8H11F3/c1-4-6(2)7(3)5-8(9,10)11/h4-5H,1-3H3
InChIKeyRVAFOTMNQKKAOC-UHFFFAOYSA-N
MW164.17 g/mol
LogP3.46
Rot. Bonds1

About 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene

1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene (PubChem CID 71376689) has the molecular formula C8H11F3 and a molecular weight of 164.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene
PubChem CID71376689
Molecular FormulaC8H11F3
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene
SMILESCC=C(C)C(C)=CC(F)(F)F
InChIInChI=1S/C8H11F3/c1-4-6(2)7(3)5-8(9,10)11/h4-5H,1-3H3
InChIKeyRVAFOTMNQKKAOC-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 53.46
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 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene?
The IUPAC name of 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene (CID 71376689) is 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene.
What is the SMILES notation for 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene?
The canonical SMILES for 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene is CC=C(C)C(C)=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene?
The InChIKey is RVAFOTMNQKKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3/c1-4-6(2)7(3)5-8(9,10)11/h4-5H,1-3H3.
What are the key properties of 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene?
1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene has a molecular weight of 164.17 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,4-dimethylhexa-2,4-diene is sourced from PubChem (CID 71376689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).