4-fluoro-5,5-dimethylcyclohexane-1,3-dione

C8H11FO2 — CID 14326953

IUPAC4-fluoro-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)CC(=O)C1F
InChIInChI=1S/C8H11FO2/c1-8(2)4-5(10)3-6(11)7(8)9/h7H,3-4H2,1-2H3
InChIKeyMFANSHFPAVQCEL-UHFFFAOYSA-N
MW158.17 g/mol
LogP1.28
Rot. Bonds

About 4-fluoro-5,5-dimethylcyclohexane-1,3-dione

4-fluoro-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 14326953) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 4-fluoro-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-fluoro-5,5-dimethylcyclohexane-1,3-dione
PubChem CID14326953
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name4-fluoro-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)CC(=O)C1F
InChIInChI=1S/C8H11FO2/c1-8(2)4-5(10)3-6(11)7(8)9/h7H,3-4H2,1-2H3
InChIKeyMFANSHFPAVQCEL-UHFFFAOYSA-N
XLogP1.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5,5-dimethylcyclohexane-1,3-dione);sulfane
CID 68519610
(2S)-2-fluorocyclopropan-1-one
CID 71362545
3-fluoro-2,2,6,6-tetramethylpiperidin-4-one
CID 139536839
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
3-fluoro-4,4-dimethyloxolan-2-one
CID 102597202
methyl 2-methyl-4,6-dioxo-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 18755553
2,2,6-trimethyl-4-oxocyclohexane-1-carbonitrile
CID 176893898
3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
CID 165491247
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
CID 11513853
4,4,5-trimethylcyclohexane-1,2-dione
CID 130029950
4-tert-butyl-3,3-dimethylcyclohexan-1-one
CID 168743359

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 4-fluoro-5,5-dimethylcyclohexane-1,3-dione (CID 14326953) is 4-fluoro-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 4-fluoro-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 4-fluoro-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)CC(=O)C1F.
What is the InChIKey of 4-fluoro-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is MFANSHFPAVQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-8(2)4-5(10)3-6(11)7(8)9/h7H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-5,5-dimethylcyclohexane-1,3-dione?
4-fluoro-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 158.17 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 14326953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).