methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate

C14H16F2O4 — CID 135125901

IUPACmethyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F
InChIInChI=1S/C14H16F2O4/c1-14(2)6-19-13(20-7-14)8-4-9(12(17)18-3)11(16)10(15)5-8/h4-5,13H,6-7H2,1-3H3
InChIKeyWFGFKZSAWQEEJB-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.82
Rot. Bonds2

About methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate

methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate (PubChem CID 135125901) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate
PubChem CID135125901
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F
InChIInChI=1S/C14H16F2O4/c1-14(2)6-19-13(20-7-14)8-4-9(12(17)18-3)11(16)10(15)5-8/h4-5,13H,6-7H2,1-3H3
InChIKeyWFGFKZSAWQEEJB-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-5-(1,3-dioxolan-2-yl)-2-hydroxybenzoate
CID 142693317
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride
CID 157457420
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
methyl 3-fluoro-2-hydroxy-5-morpholin-2-ylbenzoate
CID 117390616
2-(2-fluorophenyl)-5,5-dimethyl-1,3-dioxane
CID 174359153
methyl 2,3-dichloro-6,7-difluoro-2,3-dihydro-1-benzofuran-5-carboxylate
CID 163363178
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
CID 167700409
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate?
The IUPAC name of methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate (CID 135125901) is methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate is COC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.
What is the InChIKey of methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate?
The InChIKey is WFGFKZSAWQEEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-14(2)6-19-13(20-7-14)8-4-9(12(17)18-3)11(16)10(15)5-8/h4-5,13H,6-7H2,1-3H3.
What are the key properties of methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate?
methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate has a molecular weight of 286.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate is sourced from PubChem (CID 135125901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).