1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone

C8H6F4O — CID 11264020

IUPAC1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(F)(F)C=CC1(F)F
InChIInChI=1S/C8H6F4O/c1-5(13)6-4-7(9,10)2-3-8(6,11)12/h2-4H,1H3
InChIKeyMOBIEGFFXDOBNE-UHFFFAOYSA-N
MW194.13 g/mol
LogP2.34
Rot. Bonds1

About 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone

1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone (PubChem CID 11264020) has the molecular formula C8H6F4O and a molecular weight of 194.13 g/mol. Its IUPAC name is 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone
PubChem CID11264020
Molecular FormulaC8H6F4O
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=CC(F)(F)C=CC1(F)F
InChIInChI=1S/C8H6F4O/c1-5(13)6-4-7(9,10)2-3-8(6,11)12/h2-4H,1H3
InChIKeyMOBIEGFFXDOBNE-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?
The IUPAC name of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone (CID 11264020) is 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone is CC(=O)C1=CC(F)(F)C=CC1(F)F.
What is the InChIKey of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?
The InChIKey is MOBIEGFFXDOBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O/c1-5(13)6-4-7(9,10)2-3-8(6,11)12/h2-4H,1H3.
What are the key properties of 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone?
1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone has a molecular weight of 194.13 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,6,6-tetrafluorocyclohexa-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 11264020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).