3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate

C8F13O- — CID 100947572

IUPAC3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate
SMILES[O-]C1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C8HF13O/c9-3(10)1(5(13,14)15)2(22)4(11,12)7(17,18)6(3,16)8(19,20)21/h22H/p-1
InChIKeyFGSRPKWBLABEAA-UHFFFAOYSA-M
MW359.06 g/mol
LogP3.35
Rot. Bonds

About 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate

3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate (PubChem CID 100947572) has the molecular formula C8F13O- and a molecular weight of 359.06 g/mol. Its IUPAC name is 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate.

Molecular Properties

Compound Name3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate
PubChem CID100947572
Molecular FormulaC8F13O-
Molecular Weight359.06 g/mol
Exact Mass358.97
IUPAC Name3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate
SMILES[O-]C1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F
InChIInChI=1S/C8HF13O/c9-3(10)1(5(13,14)15)2(22)4(11,12)7(17,18)6(3,16)8(19,20)21/h22H/p-1
InChIKeyFGSRPKWBLABEAA-UHFFFAOYSA-M
XLogP3.35
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 53.35
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 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate?
The IUPAC name of 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate (CID 100947572) is 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate.
What is the SMILES notation for 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate?
The canonical SMILES for 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate is [O-]C1=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C1(F)F.
What is the InChIKey of 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate?
The InChIKey is FGSRPKWBLABEAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF13O/c9-3(10)1(5(13,14)15)2(22)4(11,12)7(17,18)6(3,16)8(19,20)21/h22H/p-1.
What are the key properties of 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate?
3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate has a molecular weight of 359.06 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5,6,6-heptafluoro-2,4-bis(trifluoromethyl)cyclohexen-1-olate is sourced from PubChem (CID 100947572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).