2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane

C16H13F2NO5 — CID 10246442

IUPAC2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(Oc3ccc(F)cc3F)c2)OCCO1
InChIInChI=1S/C16H13F2NO5/c1-16(22-6-7-23-16)10-2-4-13(19(20)21)15(8-10)24-14-5-3-11(17)9-12(14)18/h2-5,8-9H,6-7H2,1H3
InChIKeyCFXSVKAGISHFRU-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.88
Rot. Bonds4

About 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane

2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane (PubChem CID 10246442) has the molecular formula C16H13F2NO5 and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
PubChem CID10246442
Molecular FormulaC16H13F2NO5
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(Oc3ccc(F)cc3F)c2)OCCO1
InChIInChI=1S/C16H13F2NO5/c1-16(22-6-7-23-16)10-2-4-13(19(20)21)15(8-10)24-14-5-3-11(17)9-12(14)18/h2-5,8-9H,6-7H2,1H3
InChIKeyCFXSVKAGISHFRU-UHFFFAOYSA-N
XLogP3.88
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
8-(5-fluoro-2-nitrophenoxy)-1,4-dioxaspiro[4.5]decane
CID 58421665
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
(1R)-1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 63369894
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367686
8-(5-fluoro-2-nitrophenoxy)-1,2,3,4-tetrahydroquinoline
CID 62378003

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane (CID 10246442) is 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane is CC1(c2ccc([N+](=O)[O-])c(Oc3ccc(F)cc3F)c2)OCCO1.
What is the InChIKey of 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The InChIKey is CFXSVKAGISHFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5/c1-16(22-6-7-23-16)10-2-4-13(19(20)21)15(8-10)24-14-5-3-11(17)9-12(14)18/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane has a molecular weight of 337.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 10246442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).