benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene

C47H60F4O3 — CID 158540196

IUPACbenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
SMILESC1CCCCC1.C1CCOCC1.C1COCOC1.Cc1ccccc1.Cc1ccccc1F.Fc1cccc(F)c1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H7F.C7H8.C6H4F2.C6H5F.C6H12.C6H6.C5H10O.C4H8O2/c1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1/h2-5H,1H3;2-6H,1H3;1-4H;1-5H;1-6H2;1-6H;1-5H2;1-4H2
InChIKeyHOKPYMBSHLFNES-UHFFFAOYSA-N
MW748.99 g/mol
LogP13.51
Rot. Bonds

About benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene

benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene (PubChem CID 158540196) has the molecular formula C47H60F4O3 and a molecular weight of 748.99 g/mol. Its IUPAC name is benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene.

Molecular Properties

Compound Namebenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
PubChem CID158540196
Molecular FormulaC47H60F4O3
Molecular Weight748.99 g/mol
Exact Mass748.45
IUPAC Namebenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene
SMILESC1CCCCC1.C1CCOCC1.C1COCOC1.Cc1ccccc1.Cc1ccccc1F.Fc1cccc(F)c1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C7H7F.C7H8.C6H4F2.C6H5F.C6H12.C6H6.C5H10O.C4H8O2/c1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1/h2-5H,1H3;2-6H,1H3;1-4H;1-5H;1-6H2;1-6H;1-5H2;1-4H2
InChIKeyHOKPYMBSHLFNES-UHFFFAOYSA-N
XLogP13.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane
CID 158877705
1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;toluene
CID 160743052
oxane;oxolane;toluene
CID 70182101
benzene;cyclohexane;cyclohexene;fluorobenzene;1-fluoro-3-methylbenzene
CID 159130985
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-1H-pyrazole;toluene;1,2-xylene;1,4-xylene
CID 159607642
1,3-difluoro-5-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;methane;4-methyl-2H-pyrrole;toluene;1,2-xylene;1,4-xylene
CID 161313771
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
CID 139157933
1,3-difluoro-2-methylbenzene;1-fluoro-3-methylbenzene
CID 143240223
benzene;cyclohexane;fluorobenzene;1-fluoro-3-methylbenzene;1-fluoro-3-methylcyclohexane;methylcyclohexane
CID 161202897
acetylene;1-fluoro-2-methylbenzene
CID 175248306
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188

Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene?
The IUPAC name of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene (CID 158540196) is benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene.
What is the SMILES notation for benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene?
The canonical SMILES for benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene is C1CCCCC1.C1CCOCC1.C1COCOC1.Cc1ccccc1.Cc1ccccc1F.Fc1cccc(F)c1.Fc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene?
The InChIKey is HOKPYMBSHLFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.C7H8.C6H4F2.C6H5F.C6H12.C6H6.C5H10O.C4H8O2/c1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1/h2-5H,1H3;2-6H,1H3;1-4H;1-5H;1-6H2;1-6H;1-5H2;1-4H2.
What are the key properties of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene?
benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene has a molecular weight of 748.99 g/mol, XLogP of 13.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;1-fluoro-2-methylbenzene;oxane;toluene is sourced from PubChem (CID 158540196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).