2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane

C12H13BrF2O3 — CID 55119810

IUPAC2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane
SMILESCOc1cc(F)c(C(Br)C2COCCO2)c(F)c1
InChIInChI=1S/C12H13BrF2O3/c1-16-7-4-8(14)11(9(15)5-7)12(13)10-6-17-2-3-18-10/h4-5,10,12H,2-3,6H2,1H3
InChIKeyGNIGTWGWMWSLGM-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.82
Rot. Bonds3

About 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane

2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane (PubChem CID 55119810) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane
PubChem CID55119810
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane
SMILESCOc1cc(F)c(C(Br)C2COCCO2)c(F)c1
InChIInChI=1S/C12H13BrF2O3/c1-16-7-4-8(14)11(9(15)5-7)12(13)10-6-17-2-3-18-10/h4-5,10,12H,2-3,6H2,1H3
InChIKeyGNIGTWGWMWSLGM-UHFFFAOYSA-N
XLogP2.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxan-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 55119570
[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
CID 65020983
2-[bromo-(4-fluorophenyl)methyl]-1,4-dioxane
CID 62803315
(2,6-difluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
CID 55048187
1,4-dioxan-2-yl-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883666
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
CID 81472980
2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
CID 62805108
2-[chloro-(6-methoxynaphthalen-2-yl)methyl]-1,4-dioxane
CID 62805109
1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65351095
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]-1,4-dioxane
CID 55119715
(2S)-2-bromo-2-(2,6-difluoro-4-methoxyphenyl)acetaldehyde
CID 135370756
1-(1,4-dioxan-2-yl)-2-(3-methoxyphenyl)ethanamine
CID 65352870

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane (CID 55119810) is 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane is COc1cc(F)c(C(Br)C2COCCO2)c(F)c1.
What is the InChIKey of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane?
The InChIKey is GNIGTWGWMWSLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c1-16-7-4-8(14)11(9(15)5-7)12(13)10-6-17-2-3-18-10/h4-5,10,12H,2-3,6H2,1H3.
What are the key properties of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane?
2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane has a molecular weight of 323.13 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 55119810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).