2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate

C20H36F2O — CID 160780195

IUPAC2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate
SMILESCC1CC=C(C2CCC(C3CCC(C)CC3)C(F)C2F)CC1.O.[H][H]
InChIInChI=1S/C20H32F2.H2O.H2/c1-13-3-7-15(8-4-13)17-11-12-18(20(22)19(17)21)16-9-5-14(2)6-10-16;;/h7,13-14,16-20H,3-6,8-12H2,1-2H3;1H2;1H
InChIKeyOQBKJNMIXZCNJA-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.68
Rot. Bonds2

About 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate

2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate (PubChem CID 160780195) has the molecular formula C20H36F2O and a molecular weight of 330.50 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate
PubChem CID160780195
Molecular FormulaC20H36F2O
Molecular Weight330.50 g/mol
Exact Mass330.27
IUPAC Name2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate
SMILESCC1CC=C(C2CCC(C3CCC(C)CC3)C(F)C2F)CC1.O.[H][H]
InChIInChI=1S/C20H32F2.H2O.H2/c1-13-3-7-15(8-4-13)17-11-12-18(20(22)19(17)21)16-9-5-14(2)6-10-16;;/h7,13-14,16-20H,3-6,8-12H2,1-2H3;1H2;1H
InChIKeyOQBKJNMIXZCNJA-UHFFFAOYSA-N
XLogP5.68
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate?
The IUPAC name of 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate (CID 160780195) is 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate.
What is the SMILES notation for 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate?
The canonical SMILES for 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate is CC1CC=C(C2CCC(C3CCC(C)CC3)C(F)C2F)CC1.O.[H][H].
What is the InChIKey of 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate?
The InChIKey is OQBKJNMIXZCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2.H2O.H2/c1-13-3-7-15(8-4-13)17-11-12-18(20(22)19(17)21)16-9-5-14(2)6-10-16;;/h7,13-14,16-20H,3-6,8-12H2,1-2H3;1H2;1H.
What are the key properties of 2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate?
2,3-difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate has a molecular weight of 330.50 g/mol, XLogP of 5.68, 2 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-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate is sourced from PubChem (CID 160780195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).