1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene

C11H12F8O2 — CID 87794360

IUPAC1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene
SMILESC=CCC(OCCOC)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C11H12F8O2/c1-3-4-9(11(17,18)19,21-6-5-20-2)10(15,16)7(12)8(13)14/h3H,1,4-6H2,2H3
InChIKeyZIKLOHNUVVTRJJ-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.24
Rot. Bonds8

About 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene

1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene (PubChem CID 87794360) has the molecular formula C11H12F8O2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene.

Molecular Properties

Compound Name1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene
PubChem CID87794360
Molecular FormulaC11H12F8O2
Molecular Weight328.20 g/mol
Exact Mass328.07
IUPAC Name1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene
SMILESC=CCC(OCCOC)(C(F)(F)F)C(F)(F)C(F)=C(F)F
InChIInChI=1S/C11H12F8O2/c1-3-4-9(11(17,18)19,21-6-5-20-2)10(15,16)7(12)8(13)14/h3H,1,4-6H2,2H3
InChIKeyZIKLOHNUVVTRJJ-UHFFFAOYSA-N
XLogP4.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene?
The IUPAC name of 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene (CID 87794360) is 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene.
What is the SMILES notation for 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene?
The canonical SMILES for 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene is C=CCC(OCCOC)(C(F)(F)F)C(F)(F)C(F)=C(F)F.
What is the InChIKey of 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene?
The InChIKey is ZIKLOHNUVVTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F8O2/c1-3-4-9(11(17,18)19,21-6-5-20-2)10(15,16)7(12)8(13)14/h3H,1,4-6H2,2H3.
What are the key properties of 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene?
1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene has a molecular weight of 328.20 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene is sourced from PubChem (CID 87794360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).