5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane

C20H28F4O — CID 121476252

IUPAC5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(C3=CC=CC(F)(F)C3(F)F)CC2)OC1
InChIInChI=1S/C20H28F4O/c1-2-4-14-6-11-18(25-13-14)16-9-7-15(8-10-16)17-5-3-12-19(21,22)20(17,23)24/h3,5,12,14-16,18H,2,4,6-11,13H2,1H3
InChIKeyMTDPROPYOYOTOK-UHFFFAOYSA-N
MW360.44 g/mol
LogP6.15
Rot. Bonds4

About 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane

5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane (PubChem CID 121476252) has the molecular formula C20H28F4O and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
PubChem CID121476252
Molecular FormulaC20H28F4O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
SMILESCCCC1CCC(C2CCC(C3=CC=CC(F)(F)C3(F)F)CC2)OC1
InChIInChI=1S/C20H28F4O/c1-2-4-14-6-11-18(25-13-14)16-9-7-15(8-10-16)17-5-3-12-19(21,22)20(17,23)24/h3,5,12,14-16,18H,2,4,6-11,13H2,1H3
InChIKeyMTDPROPYOYOTOK-UHFFFAOYSA-N
XLogP6.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 56.15
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-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The IUPAC name of 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane (CID 121476252) is 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane.
What is the SMILES notation for 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The canonical SMILES for 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane is CCCC1CCC(C2CCC(C3=CC=CC(F)(F)C3(F)F)CC2)OC1.
What is the InChIKey of 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
The InChIKey is MTDPROPYOYOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O/c1-2-4-14-6-11-18(25-13-14)16-9-7-15(8-10-16)17-5-3-12-19(21,22)20(17,23)24/h3,5,12,14-16,18H,2,4,6-11,13H2,1H3.
What are the key properties of 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane?
5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane has a molecular weight of 360.44 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxane is sourced from PubChem (CID 121476252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).