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

C16H22F4O — CID 121476177

IUPAC5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane
SMILESCCCC1CCC(C2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C16H22F4O/c1-3-5-13-8-6-11(10-21-13)14-9-7-12(4-2)15(17,18)16(14,19)20/h7,9,11,13H,3-6,8,10H2,1-2H3
InChIKeyGCIDECMEJHGFPB-UHFFFAOYSA-N
MW306.34 g/mol
LogP5.13
Rot. Bonds4

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

5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane (PubChem CID 121476177) has the molecular formula C16H22F4O and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane.

Molecular Properties

Compound Name5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane
PubChem CID121476177
Molecular FormulaC16H22F4O
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane
SMILESCCCC1CCC(C2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C16H22F4O/c1-3-5-13-8-6-11(10-21-13)14-9-7-12(4-2)15(17,18)16(14,19)20/h7,9,11,13H,3-6,8,10H2,1-2H3
InChIKeyGCIDECMEJHGFPB-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 55.13
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-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane?
The IUPAC name of 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane (CID 121476177) is 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane.
What is the SMILES notation for 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane?
The canonical SMILES for 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane is CCCC1CCC(C2=CC=C(CC)C(F)(F)C2(F)F)CO1.
What is the InChIKey of 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane?
The InChIKey is GCIDECMEJHGFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O/c1-3-5-13-8-6-11(10-21-13)14-9-7-12(4-2)15(17,18)16(14,19)20/h7,9,11,13H,3-6,8,10H2,1-2H3.
What are the key properties of 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane?
5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane has a molecular weight of 306.34 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)-2-propyloxane is sourced from PubChem (CID 121476177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).