tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate

C56H112F8O6 — CID 157469565

IUPACtetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate
SMILESCC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.O.O.O.O.O.O.[H][H].[H][H]
InChIInChI=1S/4C14H24F2.6H2O.2H2/c4*1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;;;;;;;;/h4*9-14H,3-8H2,1-2H3;6*1H2;2*1H
InChIKeyRQNOSBUOFJFAGV-UHFFFAOYSA-N
MW1033.49 g/mol
LogP13.68
Rot. Bonds4

About tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate

tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate (PubChem CID 157469565) has the molecular formula C56H112F8O6 and a molecular weight of 1033.49 g/mol. Its IUPAC name is tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate.

Molecular Properties

Compound Nametetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate
PubChem CID157469565
Molecular FormulaC56H112F8O6
Molecular Weight1033.49 g/mol
Exact Mass1032.83
IUPAC Nametetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate
SMILESCC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.O.O.O.O.O.O.[H][H].[H][H]
InChIInChI=1S/4C14H24F2.6H2O.2H2/c4*1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;;;;;;;;/h4*9-14H,3-8H2,1-2H3;6*1H2;2*1H
InChIKeyRQNOSBUOFJFAGV-UHFFFAOYSA-N
XLogP13.68
TPSA189.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.49
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate?
The IUPAC name of tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate (CID 157469565) is tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate.
What is the SMILES notation for tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate?
The canonical SMILES for tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate is CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.CC1CCC(C2CCC(C)C(F)C2F)CC1.O.O.O.O.O.O.[H][H].[H][H].
What is the InChIKey of tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate?
The InChIKey is RQNOSBUOFJFAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H24F2.6H2O.2H2/c4*1-9-3-6-11(7-4-9)12-8-5-10(2)13(15)14(12)16;;;;;;;;/h4*9-14H,3-8H2,1-2H3;6*1H2;2*1H.
What are the key properties of tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate?
tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate has a molecular weight of 1033.49 g/mol, XLogP of 13.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;hexahydrate is sourced from PubChem (CID 157469565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).