1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene

C13H16F4 — CID 54411024

IUPAC1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESCCC(C)(C)C=CC1=CC=CC(F)(F)C1(F)F
InChIInChI=1S/C13H16F4/c1-4-11(2,3)9-7-10-6-5-8-12(14,15)13(10,16)17/h5-9H,4H2,1-3H3
InChIKeyVUDJENACUWHVGO-UHFFFAOYSA-N
MW248.26 g/mol
LogP4.75
Rot. Bonds3

About 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene

1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 54411024) has the molecular formula C13H16F4 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene
PubChem CID54411024
Molecular FormulaC13H16F4
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESCCC(C)(C)C=CC1=CC=CC(F)(F)C1(F)F
InChIInChI=1S/C13H16F4/c1-4-11(2,3)9-7-10-6-5-8-12(14,15)13(10,16)17/h5-9H,4H2,1-3H3
InChIKeyVUDJENACUWHVGO-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.75
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-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene (CID 54411024) is 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene is CCC(C)(C)C=CC1=CC=CC(F)(F)C1(F)F.
What is the InChIKey of 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is VUDJENACUWHVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4/c1-4-11(2,3)9-7-10-6-5-8-12(14,15)13(10,16)17/h5-9H,4H2,1-3H3.
What are the key properties of 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 248.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpent-1-enyl)-5,5,6,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 54411024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).