5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene

C21H32F4O — CID 121476228

IUPAC5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene
SMILESCCCC1=CC=C(OCCCC2CCC(CCC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C21H32F4O/c1-3-6-16-9-11-17(12-10-16)8-5-15-26-19-14-13-18(7-4-2)20(22,23)21(19,24)25/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyFGXNNGIBYLLKKT-UHFFFAOYSA-N
MW376.48 g/mol
LogP7.28
Rot. Bonds9

About 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene

5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene (PubChem CID 121476228) has the molecular formula C21H32F4O and a molecular weight of 376.48 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene
PubChem CID121476228
Molecular FormulaC21H32F4O
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene
SMILESCCCC1=CC=C(OCCCC2CCC(CCC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C21H32F4O/c1-3-6-16-9-11-17(12-10-16)8-5-15-26-19-14-13-18(7-4-2)20(22,23)21(19,24)25/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyFGXNNGIBYLLKKT-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene?
The IUPAC name of 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene (CID 121476228) is 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene?
The canonical SMILES for 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene is CCCC1=CC=C(OCCCC2CCC(CCC)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene?
The InChIKey is FGXNNGIBYLLKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F4O/c1-3-6-16-9-11-17(12-10-16)8-5-15-26-19-14-13-18(7-4-2)20(22,23)21(19,24)25/h13-14,16-17H,3-12,15H2,1-2H3.
What are the key properties of 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene?
5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene has a molecular weight of 376.48 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoro-1-propyl-4-[3-(4-propylcyclohexyl)propoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 121476228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).