benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane

C46H78F4O3 — CID 158877705

IUPACbenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane
SMILESC.C.C.C.C.C.C.C1CCCCC1.C1CCOCC1.C1COCOC1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C6H4F2.2C6H5F.C6H12.C6H6.C5H10O.C4H8O2.7CH4/c7-5-2-1-3-6(8)4-5;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;;;;;;;/h1-4H;2*1-5H;1-6H2;1-6H;1-5H2;1-4H2;7*1H4
InChIKeyJCQIHIXNNFDRER-UHFFFAOYSA-N
MW755.12 g/mol
LogP15.66
Rot. Bonds

About benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane

benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane (PubChem CID 158877705) has the molecular formula C46H78F4O3 and a molecular weight of 755.12 g/mol. Its IUPAC name is benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane.

Molecular Properties

Compound Namebenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane
PubChem CID158877705
Molecular FormulaC46H78F4O3
Molecular Weight755.12 g/mol
Exact Mass754.59
IUPAC Namebenzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane
SMILESC.C.C.C.C.C.C.C1CCCCC1.C1CCOCC1.C1COCOC1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1
InChIInChI=1S/C6H4F2.2C6H5F.C6H12.C6H6.C5H10O.C4H8O2.7CH4/c7-5-2-1-3-6(8)4-5;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;;;;;;;/h1-4H;2*1-5H;1-6H2;1-6H;1-5H2;1-4H2;7*1H4
InChIKeyJCQIHIXNNFDRER-UHFFFAOYSA-N
XLogP15.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.12
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane?
The IUPAC name of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane (CID 158877705) is benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane.
What is the SMILES notation for benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane?
The canonical SMILES for benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane is C.C.C.C.C.C.C.C1CCCCC1.C1CCOCC1.C1COCOC1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane?
The InChIKey is JCQIHIXNNFDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2.2C6H5F.C6H12.C6H6.C5H10O.C4H8O2.7CH4/c7-5-2-1-3-6(8)4-5;2*7-6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;1-2-5-4-6-3-1;;;;;;;/h1-4H;2*1-5H;1-6H2;1-6H;1-5H2;1-4H2;7*1H4.
What are the key properties of benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane?
benzene;cyclohexane;1,3-difluorobenzene;1,3-dioxane;fluorobenzene;methane;oxane has a molecular weight of 755.12 g/mol, XLogP of 15.66, 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;methane;oxane is sourced from PubChem (CID 158877705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).