2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione

C9H10F2O3 — CID 130495259

IUPAC2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione
SMILESCC(F)(F)C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C9H10F2O3/c1-9(10,11)8(14)7-5(12)3-2-4-6(7)13/h7H,2-4H2,1H3
InChIKeyJTNUGBDYQPJNJM-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.15
Rot. Bonds2

About 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione

2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione (PubChem CID 130495259) has the molecular formula C9H10F2O3 and a molecular weight of 204.17 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione
PubChem CID130495259
Molecular FormulaC9H10F2O3
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Name2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione
SMILESCC(F)(F)C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C9H10F2O3/c1-9(10,11)8(14)7-5(12)3-2-4-6(7)13/h7H,2-4H2,1H3
InChIKeyJTNUGBDYQPJNJM-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoyl)cycloheptane-1,3-dione
CID 107430786
2-acetylcycloheptane-1,3-dione
CID 15535129
2,6-dioxocyclohexane-1-carboxamide
CID 44571229
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
CID 71383809
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
2-(2,3,3-trimethylbutan-2-yl)cyclopentan-1-one
CID 23559828
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
2-(3-oxobutan-2-yl)cyclohexane-1,3-dione
CID 43829360
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
2,2-difluoro-N-(4-oxocyclohexyl)propanamide
CID 131072178

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione (CID 130495259) is 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione is CC(F)(F)C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione?
The InChIKey is JTNUGBDYQPJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O3/c1-9(10,11)8(14)7-5(12)3-2-4-6(7)13/h7H,2-4H2,1H3.
What are the key properties of 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione?
2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione has a molecular weight of 204.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 130495259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).