bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate

C40H84F6O5 — CID 159094413

IUPACbis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate
SMILESCC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.O.O.O.O.O
InChIInChI=1S/2C8H14F2.2C8H15F.C8H16.5H2O/c2*1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;;;/h2*5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5*1H2
InChIKeyVOFXGUVQDONWPS-UHFFFAOYSA-N
MW759.09 g/mol
LogP9.73
Rot. Bonds

About bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate

bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate (PubChem CID 159094413) has the molecular formula C40H84F6O5 and a molecular weight of 759.09 g/mol. Its IUPAC name is bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate.

Molecular Properties

Compound Namebis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate
PubChem CID159094413
Molecular FormulaC40H84F6O5
Molecular Weight759.09 g/mol
Exact Mass758.62
IUPAC Namebis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate
SMILESCC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.O.O.O.O.O
InChIInChI=1S/2C8H14F2.2C8H15F.C8H16.5H2O/c2*1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;;;/h2*5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5*1H2
InChIKeyVOFXGUVQDONWPS-UHFFFAOYSA-N
XLogP9.73
TPSA157.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.09
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate with MolForge

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Launch Full Analysis

Related Compounds

1-chloro-2-fluoro-4-methylcyclohexane;pentakis(1,3-difluoro-2,5-dimethylcyclohexane);pentakis(1,4-dimethylcyclohexane);tetrakis(2-fluoro-1,4-dimethylcyclohexane);pentadecahydrate
CID 159093749
2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
CID 158108017
bis(1,4-dimethylcyclohexane);bis(1,4-dimethylcyclohexene);bis(2-fluoro-1,4-dimethylcyclohexane);molecular hydrogen;trihydrate
CID 160605414
cis-(1S,4R)-1-fluoro-2,4-dimethylcyclopentane
CID 169143039
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
2,5-dimethylpiperidine;ethane;2-fluoro-1,4-dimethylcyclohexane
CID 143128192
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
CID 158122685
(4R)-1,2-difluoro-4-methylcyclohexane
CID 89362565
cis-(1S,2R)-1-fluoro-2,3-dimethylcyclopentane
CID 126671051
1,2,4,7-tetramethylcyclononane
CID 123661715
1-tert-butyl-2-fluoro-4-methylcyclohexane
CID 21027517
1,2,3,4,7-pentamethylcyclononane
CID 123773414

Frequently Asked Questions

What is the IUPAC name of bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate?
The IUPAC name of bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate (CID 159094413) is bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate.
What is the SMILES notation for bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate?
The canonical SMILES for bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate is CC1CC(F)C(C)C(F)C1.CC1CC(F)C(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)CC1.O.O.O.O.O.
What is the InChIKey of bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate?
The InChIKey is VOFXGUVQDONWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14F2.2C8H15F.C8H16.5H2O/c2*1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;1-7-3-5-8(2)6-4-7;;;;;/h2*5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;5*1H2.
What are the key properties of bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate?
bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate has a molecular weight of 759.09 g/mol, XLogP of 9.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-difluoro-2,5-dimethylcyclohexane);1,4-dimethylcyclohexane;bis(2-fluoro-1,4-dimethylcyclohexane);pentahydrate is sourced from PubChem (CID 159094413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).