5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane

C18H26F4O — CID 121476192

IUPAC5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane
SMILESCCCC1CCC(CCC2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C18H26F4O/c1-3-5-16-11-7-13(12-23-16)6-8-15-10-9-14(4-2)17(19,20)18(15,21)22/h9-10,13,16H,3-8,11-12H2,1-2H3
InChIKeyTXDCDWLEYDEPDO-UHFFFAOYSA-N
MW334.40 g/mol
LogP5.91
Rot. Bonds6

About 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane

5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane (PubChem CID 121476192) has the molecular formula C18H26F4O and a molecular weight of 334.40 g/mol. Its IUPAC name is 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane.

Molecular Properties

Compound Name5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane
PubChem CID121476192
Molecular FormulaC18H26F4O
Molecular Weight334.40 g/mol
Exact Mass334.19
IUPAC Name5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane
SMILESCCCC1CCC(CCC2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C18H26F4O/c1-3-5-16-11-7-13(12-23-16)6-8-15-10-9-14(4-2)17(19,20)18(15,21)22/h9-10,13,16H,3-8,11-12H2,1-2H3
InChIKeyTXDCDWLEYDEPDO-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane?
The IUPAC name of 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane (CID 121476192) is 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane.
What is the SMILES notation for 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane?
The canonical SMILES for 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane is CCCC1CCC(CCC2=CC=C(CC)C(F)(F)C2(F)F)CO1.
What is the InChIKey of 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane?
The InChIKey is TXDCDWLEYDEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O/c1-3-5-16-11-7-13(12-23-16)6-8-15-10-9-14(4-2)17(19,20)18(15,21)22/h9-10,13,16H,3-8,11-12H2,1-2H3.
What are the key properties of 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane?
5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane has a molecular weight of 334.40 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane is sourced from PubChem (CID 121476192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).