1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene

C77H147F3O4 — CID 158083816

IUPAC1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene
SMILESC.C.C.C.C.C.C.C.C.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1
InChIInChI=1S/C8H8F2.C8H9F.C8H16.2C8H14.C8H10.2C7H14O.C6H12O2.9CH4/c1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;2*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;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;9*1H4
InChIKeyFNGTZVDOINPWQR-UHFFFAOYSA-N
MW1194.01 g/mol
LogP26.05
Rot. Bonds

About 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene

1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene (PubChem CID 158083816) has the molecular formula C77H147F3O4 and a molecular weight of 1194.01 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene
PubChem CID158083816
Molecular FormulaC77H147F3O4
Molecular Weight1194.01 g/mol
Exact Mass1193.13
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene
SMILESC.C.C.C.C.C.C.C.C.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1
InChIInChI=1S/C8H8F2.C8H9F.C8H16.2C8H14.C8H10.2C7H14O.C6H12O2.9CH4/c1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;2*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;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;9*1H4
InChIKeyFNGTZVDOINPWQR-UHFFFAOYSA-N
XLogP26.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.01
LogP ≤ 526.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene (CID 158083816) is 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene is C.C.C.C.C.C.C.C.C.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.CC1COC(C)OC1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene?
The InChIKey is FNGTZVDOINPWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2.C8H9F.C8H16.2C8H14.C8H10.2C7H14O.C6H12O2.9CH4/c1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;2*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;7-8H,3-6H2,1-2H3;2*3,8H,4-6H2,1-2H3;3-6H,1-2H3;2*6-7H,3-5H2,1-2H3;5-6H,3-4H2,1-2H3;9*1H4.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene?
1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene has a molecular weight of 1194.01 g/mol, XLogP of 26.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexene);2,5-dimethyl-1,3-dioxane;bis(2,5-dimethyloxane);2-fluoro-1,4-dimethylbenzene;methane;1,4-xylene is sourced from PubChem (CID 158083816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).