2-fluorocyclohexane-1,3-dione

C6H7FO2 — CID 130031422

IUPAC2-fluorocyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1F
InChIInChI=1S/C6H7FO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
InChIKeyCOOYZESEWGPDEY-UHFFFAOYSA-N
MW130.12 g/mol
LogP0.65
Rot. Bonds

About 2-fluorocyclohexane-1,3-dione

2-fluorocyclohexane-1,3-dione (PubChem CID 130031422) has the molecular formula C6H7FO2 and a molecular weight of 130.12 g/mol. Its IUPAC name is 2-fluorocyclohexane-1,3-dione.

Molecular Properties

Compound Name2-fluorocyclohexane-1,3-dione
PubChem CID130031422
Molecular FormulaC6H7FO2
Molecular Weight130.12 g/mol
Exact Mass130.04
IUPAC Name2-fluorocyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1F
InChIInChI=1S/C6H7FO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2
InChIKeyCOOYZESEWGPDEY-UHFFFAOYSA-N
XLogP0.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclohexane-1,3-dione?
The IUPAC name of 2-fluorocyclohexane-1,3-dione (CID 130031422) is 2-fluorocyclohexane-1,3-dione.
What is the SMILES notation for 2-fluorocyclohexane-1,3-dione?
The canonical SMILES for 2-fluorocyclohexane-1,3-dione is O=C1CCCC(=O)C1F.
What is the InChIKey of 2-fluorocyclohexane-1,3-dione?
The InChIKey is COOYZESEWGPDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO2/c7-6-4(8)2-1-3-5(6)9/h6H,1-3H2.
What are the key properties of 2-fluorocyclohexane-1,3-dione?
2-fluorocyclohexane-1,3-dione has a molecular weight of 130.12 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclohexane-1,3-dione is sourced from PubChem (CID 130031422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).