2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene

C118H178F6N8O2 — CID 160919555

IUPAC2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene
SMILESCC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c(F)n1.Cc1ccc(C)c(F)n1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1
InChIInChI=1S/C8H8F2.2C8H9F.5C8H16.C8H10.2C7H8FN.2C7H9N.2C6H8N2.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)9-7(5)8;2*1-6-3-4-7(2)8-5-6;3*1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;2*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-4H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeySRVRRMLJRHJHCD-UHFFFAOYSA-N
MW1854.76 g/mol
LogP34.21
Rot. Bonds

About 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene

2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene (PubChem CID 160919555) has the molecular formula C118H178F6N8O2 and a molecular weight of 1854.76 g/mol. Its IUPAC name is 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene.

Molecular Properties

Compound Name2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene
PubChem CID160919555
Molecular FormulaC118H178F6N8O2
Molecular Weight1854.76 g/mol
Exact Mass1853.40
IUPAC Name2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene
SMILESCC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c(F)n1.Cc1ccc(C)c(F)n1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1
InChIInChI=1S/C8H8F2.2C8H9F.5C8H16.C8H10.2C7H8FN.2C7H9N.2C6H8N2.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)9-7(5)8;2*1-6-3-4-7(2)8-5-6;3*1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;2*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-4H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeySRVRRMLJRHJHCD-UHFFFAOYSA-N
XLogP34.21
TPSA121.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001854.76
LogP ≤ 534.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene?
The IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene (CID 160919555) is 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene.
What is the SMILES notation for 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene?
The canonical SMILES for 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene is CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1COC(C)OC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c(F)n1.Cc1ccc(C)c(F)n1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.
What is the InChIKey of 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene?
The InChIKey is SRVRRMLJRHJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.2C8H9F.5C8H16.C8H10.2C7H8FN.2C7H9N.2C6H8N2.C6H12O2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;6*1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)9-7(5)8;2*1-6-3-4-7(2)8-5-6;3*1-5-3-7-6(2)8-4-5/h3-4H,1-2H3;2*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-4H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene?
2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene has a molecular weight of 1854.76 g/mol, XLogP of 34.21, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-dimethylbenzene;pentakis(1,4-dimethylcyclohexane);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2-fluoro-1,4-dimethylbenzene);bis(2-fluoro-3,6-dimethylpyridine);1,4-xylene is sourced from PubChem (CID 160919555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).