2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate

C44H102F4O4 — CID 158108017

IUPAC2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
SMILESC.C.C.C.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1F.CC1CCC(C)CC1.CC1CCC(C)CC1.O.O.O.O.[H][H]
InChIInChI=1S/C8H14F2.2C8H15F.2C8H16.4CH4.4H2O.H2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;;;;;;;;;/h5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;4*1H4;4*1H2;1H
InChIKeyBJCPEDFEIVZWFI-UHFFFAOYSA-N
MW771.29 g/mol
LogP13.45
Rot. Bonds

About 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate

2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate (PubChem CID 158108017) has the molecular formula C44H102F4O4 and a molecular weight of 771.29 g/mol. Its IUPAC name is 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate.

Molecular Properties

Compound Name2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
PubChem CID158108017
Molecular FormulaC44H102F4O4
Molecular Weight771.29 g/mol
Exact Mass770.77
IUPAC Name2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate
SMILESC.C.C.C.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1F.CC1CCC(C)CC1.CC1CCC(C)CC1.O.O.O.O.[H][H]
InChIInChI=1S/C8H14F2.2C8H15F.2C8H16.4CH4.4H2O.H2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;;;;;;;;;/h5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;4*1H4;4*1H2;1H
InChIKeyBJCPEDFEIVZWFI-UHFFFAOYSA-N
XLogP13.45
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.29
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate with MolForge

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

Launch Full Analysis

Related Compounds

1,1-Difluoro-2-methylcyclohexane;1,1-difluoro-3-methylcyclohexane;1-fluoro-1-methylcyclohexane;1-fluoro-2-methylcyclohexane;1-fluoro-3-methylcyclohexane;1-fluoro-4-methylcyclohexane
CID 157371927
1,1-Difluoro-2,5-dimethylcyclohexane;1,3-difluoro-2,5-dimethylcyclohexane;2,3-difluoro-1,4-dimethylcyclohexane;2-fluoro-1,4-dimethylcyclohexane;1,1,3,3-tetrafluoro-2,5-dimethylcyclohexane
CID 159509701
1,1-Difluoro-4-methylcyclohexane;1,1,2,2-tetrafluoro-3-methylcyclohexane;1,1,3,3-tetrafluoro-2-methylcyclohexane;1,1,3,3-tetrafluoro-5-methylcyclohexane;1,1,4,4-tetrafluoro-2-methylcyclohexane;1,1,5,5-tetrafluoro-2-methylcyclohexane
CID 161645102
2-Fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;bis(2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;molecular hydrogen;octahydrate
CID 157154399
Pentakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;bis(2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;molecular hydrogen;tricosahydrate
CID 157328784
Hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate
CID 157337710
Tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate
CID 157469565
Tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate
CID 157478237
Hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;molecular hydrogen;icosahydrate
CID 157611154
Hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;bis(2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;molecular hydrogen;henicosahydrate
CID 157928260
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
Molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate
CID 158137251

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate?
The IUPAC name of 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate (CID 158108017) is 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate.
What is the SMILES notation for 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate?
The canonical SMILES for 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate is C.C.C.C.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1.CC1CCC(C)C(F)C1F.CC1CCC(C)CC1.CC1CCC(C)CC1.O.O.O.O.[H][H].
What is the InChIKey of 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate?
The InChIKey is BJCPEDFEIVZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2.2C8H15F.2C8H16.4CH4.4H2O.H2/c1-5-3-4-6(2)8(10)7(5)9;2*1-6-3-4-7(2)8(9)5-6;2*1-7-3-5-8(2)6-4-7;;;;;;;;;/h5-8H,3-4H2,1-2H3;2*6-8H,3-5H2,1-2H3;2*7-8H,3-6H2,1-2H3;4*1H4;4*1H2;1H.
What are the key properties of 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate?
2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate has a molecular weight of 771.29 g/mol, XLogP of 13.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-dimethylcyclohexane;bis(1,4-dimethylcyclohexane);bis(2-fluoro-1,4-dimethylcyclohexane);methane;molecular hydrogen;tetrahydrate is sourced from PubChem (CID 158108017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).