5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21FO4 — CID 25213164

IUPAC5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccccc3F)CCCCC2)C(=O)O1
InChIInChI=1S/C18H21FO4/c1-17(2)22-15(20)14(16(21)23-17)18(10-6-3-7-11-18)12-8-4-5-9-13(12)19/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyGTHDKXGWCSIMGB-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.48
Rot. Bonds2

About 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 25213164) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID25213164
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C2(c3ccccc3F)CCCCC2)C(=O)O1
InChIInChI=1S/C18H21FO4/c1-17(2)22-15(20)14(16(21)23-17)18(10-6-3-7-11-18)12-8-4-5-9-13(12)19/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyGTHDKXGWCSIMGB-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-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

5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
Ethyl 6-(3-fluorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 3592157
Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 4390859
Ethyl 4-(4-fluorophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 5156916
dimethyl 2-[(1R)-1-(3-fluorophenyl)prop-2-enyl]propanedioate
CID 9943252
Flurbiprofen Impurity 1
CID 13065233
5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 44543508
ethyl (E)-2-acetyl-2-fluoro-3,5-bis(3-fluorophenyl)pent-4-enoate
CID 132489150
ethyl (E)-2-acetyl-2-fluoro-3,5-bis(4-fluorophenyl)pent-4-enoate
CID 132489154

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 25213164) is 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C2(c3ccccc3F)CCCCC2)C(=O)O1.
What is the InChIKey of 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GTHDKXGWCSIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4/c1-17(2)22-15(20)14(16(21)23-17)18(10-6-3-7-11-18)12-8-4-5-9-13(12)19/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3.
What are the key properties of 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 320.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25213164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).