1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene

C16H20F4O — CID 121476167

IUPAC1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2=CC=C(OCC)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C16H20F4O/c1-3-11-5-7-12(8-6-11)13-9-10-14(21-4-2)16(19,20)15(13,17)18/h3,9-12H,1,4-8H2,2H3
InChIKeyNNHJCKBKQBUMHY-UHFFFAOYSA-N
MW304.33 g/mol
LogP5.11
Rot. Bonds4

About 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene

1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 121476167) has the molecular formula C16H20F4O and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
PubChem CID121476167
Molecular FormulaC16H20F4O
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2=CC=C(OCC)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C16H20F4O/c1-3-11-5-7-12(8-6-11)13-9-10-14(21-4-2)16(19,20)15(13,17)18/h3,9-12H,1,4-8H2,2H3
InChIKeyNNHJCKBKQBUMHY-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.33
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene (CID 121476167) is 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene is C=CC1CCC(C2=CC=C(OCC)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is NNHJCKBKQBUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O/c1-3-11-5-7-12(8-6-11)13-9-10-14(21-4-2)16(19,20)15(13,17)18/h3,9-12H,1,4-8H2,2H3.
What are the key properties of 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 304.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 121476167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).