2-fluorocyclohexa-2,4-dien-1-one

C6H5FO — CID 18985424

IUPAC2-fluorocyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1F
InChIInChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-3H,4H2
InChIKeyHSWFUAIWCNLNAV-UHFFFAOYSA-N
MW112.10 g/mol
LogP1.37
Rot. Bonds

About 2-fluorocyclohexa-2,4-dien-1-one

2-fluorocyclohexa-2,4-dien-1-one (PubChem CID 18985424) has the molecular formula C6H5FO and a molecular weight of 112.10 g/mol. Its IUPAC name is 2-fluorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-fluorocyclohexa-2,4-dien-1-one
PubChem CID18985424
Molecular FormulaC6H5FO
Molecular Weight112.10 g/mol
Exact Mass112.03
IUPAC Name2-fluorocyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1F
InChIInChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-3H,4H2
InChIKeyHSWFUAIWCNLNAV-UHFFFAOYSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.10
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclohexa-2,4-dien-1-one?
The IUPAC name of 2-fluorocyclohexa-2,4-dien-1-one (CID 18985424) is 2-fluorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-fluorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-fluorocyclohexa-2,4-dien-1-one is O=C1CC=CC=C1F.
What is the InChIKey of 2-fluorocyclohexa-2,4-dien-1-one?
The InChIKey is HSWFUAIWCNLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-3H,4H2.
What are the key properties of 2-fluorocyclohexa-2,4-dien-1-one?
2-fluorocyclohexa-2,4-dien-1-one has a molecular weight of 112.10 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 18985424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).