1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane

C27H46F2 — CID 161294963

IUPAC1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane
SMILESC.C.C.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1
InChIInChI=1S/2C8H9F.C8H16.3CH4/c2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;/h2*3-5H,1-2H3;7-8H,3-6H2,1-2H3;3*1H4
InChIKeyVGVVLJKRNHNHMU-UHFFFAOYSA-N
MW408.66 g/mol
LogP9.63
Rot. Bonds

About 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane

1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane (PubChem CID 161294963) has the molecular formula C27H46F2 and a molecular weight of 408.66 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane
PubChem CID161294963
Molecular FormulaC27H46F2
Molecular Weight408.66 g/mol
Exact Mass408.36
IUPAC Name1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane
SMILESC.C.C.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1
InChIInChI=1S/2C8H9F.C8H16.3CH4/c2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;/h2*3-5H,1-2H3;7-8H,3-6H2,1-2H3;3*1H4
InChIKeyVGVVLJKRNHNHMU-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylbenzene);1,4-xylene
CID 159175057
2,3-difluoro-1,4-dimethylbenzene;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 159953163
CID 161430430
CID 161430430
tetrakis(1,3-difluoro-2,5-dimethylbenzene);1,4-dimethylcyclohexane;tetrakis(2-fluoro-1,4-dimethylbenzene);methane;molecular hydrogen;bis(1,4-xylene)
CID 162180141
cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);bis(1,4-xylene)
CID 159241517
2-fluoro-1,4-dimethylbenzene;methane
CID 157153921
2-fluoro-1,4-dimethylbenzene;hydrochloride
CID 143804441
1,3-difluoro-2,5-dimethylbenzene;bis(1,4-dimethylcyclohexane);2-fluoro-1,4-dimethylbenzene;methane;1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;bis(1,4-xylene)
CID 161434306
1,4-bis[(4-methylcyclohexyl)methyl]cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 158469546
1,4-bis[(4-methylcyclohexyl)methyl]cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 159879283
2,3-difluoro-1,4-dimethylbenzene;1,4-dimethylcyclohexane;bis(2,5-dimethyl-1,3-dioxane);bis(2-fluoro-1,4-dimethylbenzene);molecular hydrogen;1,4-xylene
CID 158502096
2,3-difluoro-1,4-dimethylbenzene;2-fluoro-1,4-dimethylbenzene
CID 90931442

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane?
The IUPAC name of 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane (CID 161294963) is 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane.
What is the SMILES notation for 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane?
The canonical SMILES for 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane is C.C.C.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.
What is the InChIKey of 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane?
The InChIKey is VGVVLJKRNHNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9F.C8H16.3CH4/c2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;/h2*3-5H,1-2H3;7-8H,3-6H2,1-2H3;3*1H4.
What are the key properties of 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane?
1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane has a molecular weight of 408.66 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylbenzene);methane is sourced from PubChem (CID 161294963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).