2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene

C29H43F3O3 — CID 158825397

IUPAC2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene
SMILESCC1CCC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F
InChIInChI=1S/C8H8F2.C8H9F.C7H14O.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyIWJWMKXHBKNVEV-UHFFFAOYSA-N
MW496.65 g/mol
LogP7.86
Rot. Bonds

About 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene

2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene (PubChem CID 158825397) has the molecular formula C29H43F3O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene
PubChem CID158825397
Molecular FormulaC29H43F3O3
Molecular Weight496.65 g/mol
Exact Mass496.32
IUPAC Name2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene
SMILESCC1CCC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F
InChIInChI=1S/C8H8F2.C8H9F.C7H14O.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyIWJWMKXHBKNVEV-UHFFFAOYSA-N
XLogP7.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene?
The IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene (CID 158825397) is 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene.
What is the SMILES notation for 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene?
The canonical SMILES for 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene is CC1CCC(C)OC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene?
The InChIKey is IWJWMKXHBKNVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C8H9F.C7H14O.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8-5-6;1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;3-5H,1-2H3;6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene?
2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene has a molecular weight of 496.65 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-dimethylbenzene;2,5-dimethyl-1,3-dioxane;2,5-dimethyloxane;2-fluoro-1,4-dimethylbenzene is sourced from PubChem (CID 158825397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).