molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate

C21H37F3O — CID 159495416

IUPACmolecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
SMILESCC1CCC(C2CCC(C#CC3CC(F)C(F)C(F)C3)CC2)CC1.O.[H][H].[H][H]
InChIInChI=1S/C21H31F3.H2O.2H2/c1-14-2-8-17(9-3-14)18-10-6-15(7-11-18)4-5-16-12-19(22)21(24)20(23)13-16;;;/h14-21H,2-3,6-13H2,1H3;1H2;2*1H
InChIKeySZTHBILFKGVCPE-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.71
Rot. Bonds1

About molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate

molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate (PubChem CID 159495416) has the molecular formula C21H37F3O and a molecular weight of 362.52 g/mol. Its IUPAC name is molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate.

Molecular Properties

Compound Namemolecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
PubChem CID159495416
Molecular FormulaC21H37F3O
Molecular Weight362.52 g/mol
Exact Mass362.28
IUPAC Namemolecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
SMILESCC1CCC(C2CCC(C#CC3CC(F)C(F)C(F)C3)CC2)CC1.O.[H][H].[H][H]
InChIInChI=1S/C21H31F3.H2O.2H2/c1-14-2-8-17(9-3-14)18-10-6-15(7-11-18)4-5-16-12-19(22)21(24)20(23)13-16;;;/h14-21H,2-3,6-13H2,1H3;1H2;2*1H
InChIKeySZTHBILFKGVCPE-UHFFFAOYSA-N
XLogP5.71
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
CID 143560042
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600
1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
CID 171799782
2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
CID 171799778
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
CID 142900014
5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane
CID 89343824
[2,3-difluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]phosphane
CID 143002994
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160608283
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate?
The IUPAC name of molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate (CID 159495416) is molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate.
What is the SMILES notation for molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate?
The canonical SMILES for molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate is CC1CCC(C2CCC(C#CC3CC(F)C(F)C(F)C3)CC2)CC1.O.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate?
The InChIKey is SZTHBILFKGVCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3.H2O.2H2/c1-14-2-8-17(9-3-14)18-10-6-15(7-11-18)4-5-16-12-19(22)21(24)20(23)13-16;;;/h14-21H,2-3,6-13H2,1H3;1H2;2*1H.
What are the key properties of molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate?
molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate has a molecular weight of 362.52 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate is sourced from PubChem (CID 159495416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).