4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one

C7H5FO — CID 102102930

IUPAC4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(F)C=CC1=O
InChIInChI=1S/C7H5FO/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H2
InChIKeyVSWJLDUWWAVMDB-UHFFFAOYSA-N
MW124.11 g/mol
LogP1.53
Rot. Bonds

About 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one

4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 102102930) has the molecular formula C7H5FO and a molecular weight of 124.11 g/mol. Its IUPAC name is 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID102102930
Molecular FormulaC7H5FO
Molecular Weight124.11 g/mol
Exact Mass124.03
IUPAC Name4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(F)C=CC1=O
InChIInChI=1S/C7H5FO/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H2
InChIKeyVSWJLDUWWAVMDB-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.11
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one (CID 102102930) is 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one is C=C1C=C(F)C=CC1=O.
What is the InChIKey of 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is VSWJLDUWWAVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H2.
What are the key properties of 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one?
4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 124.11 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 102102930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).