2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

C11H13FO3 — CID 45081073

IUPAC2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(=O)CF)=C1O
InChIInChI=1S/C11H13FO3/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h4,14H,5H2,1-3H3
InChIKeyGQNLUGRRSLVTMK-UHFFFAOYSA-N
MW212.22 g/mol
LogP1.89
Rot. Bonds2

About 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 45081073) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID45081073
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(C)(C)C(=O)C(C(=O)CF)=C1O
InChIInChI=1S/C11H13FO3/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h4,14H,5H2,1-3H3
InChIKeyGQNLUGRRSLVTMK-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (CID 45081073) is 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is CC1=CC(C)(C)C(=O)C(C(=O)CF)=C1O.
What is the InChIKey of 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is GQNLUGRRSLVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h4,14H,5H2,1-3H3.
What are the key properties of 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 212.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroacetyl)-3-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 45081073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).