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

C17H22F6O2 — CID 121476212

IUPAC5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
SMILESCCCC1CCC(C(F)(F)OC2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C17H22F6O2/c1-3-5-13-8-6-12(10-24-13)17(22,23)25-14-9-7-11(4-2)15(18,19)16(14,20)21/h7,9,12-13H,3-6,8,10H2,1-2H3
InChIKeyKNTQIECKJZHMAT-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.70
Rot. Bonds6

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

5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane (PubChem CID 121476212) has the molecular formula C17H22F6O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane.

Molecular Properties

Compound Name5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
PubChem CID121476212
Molecular FormulaC17H22F6O2
Molecular Weight372.35 g/mol
Exact Mass372.15
IUPAC Name5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
SMILESCCCC1CCC(C(F)(F)OC2=CC=C(CC)C(F)(F)C2(F)F)CO1
InChIInChI=1S/C17H22F6O2/c1-3-5-13-8-6-12(10-24-13)17(22,23)25-14-9-7-11(4-2)15(18,19)16(14,20)21/h7,9,12-13H,3-6,8,10H2,1-2H3
InChIKeyKNTQIECKJZHMAT-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)oxy-difluoromethyl]-2-propyloxane?
The IUPAC name of 5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane (CID 121476212) is 5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane.
What is the SMILES notation for 5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane?
The canonical SMILES for 5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane is CCCC1CCC(C(F)(F)OC2=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)oxy-difluoromethyl]-2-propyloxane?
The InChIKey is KNTQIECKJZHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O2/c1-3-5-13-8-6-12(10-24-13)17(22,23)25-14-9-7-11(4-2)15(18,19)16(14,20)21/h7,9,12-13H,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)oxy-difluoromethyl]-2-propyloxane?
5-[(4-ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane has a molecular weight of 372.35 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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)oxy-difluoromethyl]-2-propyloxane is sourced from PubChem (CID 121476212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).