2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate

C22H42F2O — CID 159079848

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
SMILESC=CCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H]
InChIInChI=1S/C22H36F2.H2O.2H2/c1-3-4-19-13-14-20(22(24)21(19)23)18-11-9-17(10-12-18)16-7-5-15(2)6-8-16;;;/h3,15-22H,1,4-14H2,2H3;1H2;2*1H
InChIKeyUCKFQHQXDAZEHP-UHFFFAOYSA-N
MW360.57 g/mol
LogP6.56
Rot. Bonds4

About 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate (PubChem CID 159079848) has the molecular formula C22H42F2O and a molecular weight of 360.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
PubChem CID159079848
Molecular FormulaC22H42F2O
Molecular Weight360.57 g/mol
Exact Mass360.32
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
SMILESC=CCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H]
InChIInChI=1S/C22H36F2.H2O.2H2/c1-3-4-19-13-14-20(22(24)21(19)23)18-11-9-17(10-12-18)16-7-5-15(2)6-8-16;;;/h3,15-22H,1,4-14H2,2H3;1H2;2*1H
InChIKeyUCKFQHQXDAZEHP-UHFFFAOYSA-N
XLogP6.56
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate
CID 160630512
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
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexan-1-ol;ethane;prop-1-ene
CID 144922818
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;octahydrate
CID 160792991
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxycyclohexane;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methoxycyclohexane;1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;1,2,3-trifluoro-4-methoxycyclohexane;pentahydrate
CID 161363059
2,3-difluoro-1-(4-methylcyclohexyl)-4-(5-methylhexan-2-yl)cyclohexane;ethane
CID 145325236
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
2,3-difluoro-1-(4-methylcyclohexyl)-4-prop-1-en-2-yloxycyclohexane
CID 20645957

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate (CID 159079848) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate is C=CCC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.O.[H][H].[H][H].
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate?
The InChIKey is UCKFQHQXDAZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2.H2O.2H2/c1-3-4-19-13-14-20(22(24)21(19)23)18-11-9-17(10-12-18)16-7-5-15(2)6-8-16;;;/h3,15-22H,1,4-14H2,2H3;1H2;2*1H.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate?
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate has a molecular weight of 360.57 g/mol, XLogP of 6.56, 4 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-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate is sourced from PubChem (CID 159079848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).