5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione

C13H11FO4 — CID 59988807

IUPAC5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(F)c3c(c2)OCO3)C1
InChIInChI=1S/C13H11FO4/c14-11-3-8(4-12-13(11)18-6-17-12)7-1-9(15)5-10(16)2-7/h3-4,7H,1-2,5-6H2
InChIKeyIQZDPOYWIIZMTK-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.96
Rot. Bonds1

About 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione

5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione (PubChem CID 59988807) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
PubChem CID59988807
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Name5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(F)c3c(c2)OCO3)C1
InChIInChI=1S/C13H11FO4/c14-11-3-8(4-12-13(11)18-6-17-12)7-1-9(15)5-10(16)2-7/h3-4,7H,1-2,5-6H2
InChIKeyIQZDPOYWIIZMTK-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7-bromo-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
CID 81341192
4,6-difluoro-1,3-benzodioxole
CID 90413773
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
6-(chloromethyl)-4-fluoro-1,3-benzodioxole
CID 59129325
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
CID 599126
1-[1-(7-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117319411
5-(4-aminophenyl)cyclohexane-1,3-dione
CID 51063687
5-(3-methoxy-5-methylphenyl)cyclohexane-1,3-dione
CID 70907539
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
4-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine-2,6-dione
CID 63156173

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione (CID 59988807) is 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2cc(F)c3c(c2)OCO3)C1.
What is the InChIKey of 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione?
The InChIKey is IQZDPOYWIIZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c14-11-3-8(4-12-13(11)18-6-17-12)7-1-9(15)5-10(16)2-7/h3-4,7H,1-2,5-6H2.
What are the key properties of 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione?
5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione has a molecular weight of 250.22 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-1,3-benzodioxol-5-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 59988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).