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

C104H213F3O8 — CID 157154399

IUPAC2-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
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C26H45F.C26H46.8H2O.8H2/c1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;2*1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;;;;;;;;;;;;;;;;/h3*18-26H,3-17H2,1-2H3;19-26H,3-18H2,1-2H3;8*1H2;8*1H
InChIKeyFVJRMAJWRUDIME-UHFFFAOYSA-N
MW1648.83 g/mol
LogP28.22
Rot. Bonds12

About 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

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 (PubChem CID 157154399) has the molecular formula C104H213F3O8 and a molecular weight of 1648.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157154399
Molecular FormulaC104H213F3O8
Molecular Weight1648.83 g/mol
Exact Mass1647.62
IUPAC Name2-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
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/3C26H45F.C26H46.8H2O.8H2/c1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;2*1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;;;;;;;;;;;;;;;;/h3*18-26H,3-17H2,1-2H3;19-26H,3-18H2,1-2H3;8*1H2;8*1H
InChIKeyFVJRMAJWRUDIME-UHFFFAOYSA-N
XLogP28.22
TPSA252.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001648.83
LogP ≤ 528.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)CC3F)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is FVJRMAJWRUDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H45F.C26H46.8H2O.8H2/c1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;2*1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-19-3-7-21(8-4-19)23-11-15-25(16-12-23)26-17-13-24(14-18-26)22-9-5-20(2)6-10-22;;;;;;;;;;;;;;;;/h3*18-26H,3-17H2,1-2H3;19-26H,3-18H2,1-2H3;8*1H2;8*1H.
What are the key properties of 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?
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 has a molecular weight of 1648.83 g/mol, XLogP of 28.22, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157154399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).