1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen

C51H90F2N2O2 — CID 158609923

IUPAC1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen
SMILESCC1CCC(C2CCC(C#N)(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C)(C#N)CC2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H35N.C15H18F2O2.C15H25N.6H2/c1-16-3-7-18(8-4-16)19-11-13-21(15-22,14-12-19)20-9-5-17(2)6-10-20;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17;1-12-3-5-13(6-4-12)14-7-9-15(2,11-16)10-8-14;;;;;;/h16-20H,3-14H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3;12-14H,3-10H2,1-2H3;6*1H
InChIKeyHWRZLWSTUSVDPB-UHFFFAOYSA-N
MW801.29 g/mol
LogP16.35
Rot. Bonds5

About 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen

1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen (PubChem CID 158609923) has the molecular formula C51H90F2N2O2 and a molecular weight of 801.29 g/mol. Its IUPAC name is 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen
PubChem CID158609923
Molecular FormulaC51H90F2N2O2
Molecular Weight801.29 g/mol
Exact Mass800.70
IUPAC Name1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen
SMILESCC1CCC(C2CCC(C#N)(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C)(C#N)CC2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H35N.C15H18F2O2.C15H25N.6H2/c1-16-3-7-18(8-4-16)19-11-13-21(15-22,14-12-19)20-9-5-17(2)6-10-20;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17;1-12-3-5-13(6-4-12)14-7-9-15(2,11-16)10-8-14;;;;;;/h16-20H,3-14H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3;12-14H,3-10H2,1-2H3;6*1H
InChIKeyHWRZLWSTUSVDPB-UHFFFAOYSA-N
XLogP16.35
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.29
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen with MolForge

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Related Compounds

(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
CID 118336803
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
[2,3-difluoro-4-(4-methylcyclohexanecarbonyl)oxyphenyl] 2-fluorobenzene-4-ide-1-carboxylate;rubidium(1+)
CID 58058558
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
[2,3-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 134387369
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
CID 158863010
1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
CID 91124048

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen?
The IUPAC name of 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen (CID 158609923) is 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen.
What is the SMILES notation for 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen?
The canonical SMILES for 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen is CC1CCC(C2CCC(C#N)(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C)(C#N)CC2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen?
The InChIKey is HWRZLWSTUSVDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N.C15H18F2O2.C15H25N.6H2/c1-16-3-7-18(8-4-16)19-11-13-21(15-22,14-12-19)20-9-5-17(2)6-10-20;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17;1-12-3-5-13(6-4-12)14-7-9-15(2,11-16)10-8-14;;;;;;/h16-20H,3-14H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3;12-14H,3-10H2,1-2H3;6*1H.
What are the key properties of 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen?
1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen has a molecular weight of 801.29 g/mol, XLogP of 16.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen is sourced from PubChem (CID 158609923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).