1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)

C22H29F2Y+2 — CID 23574074

IUPAC1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)
SMILESC/C=C/CC1CCC(C2CCC(c3cc(F)[c-]c(F)c3)CC2)CC1.[Y+3]
InChIInChI=1S/C22H29F2.Y/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20;/h2-3,13-14,16-19H,4-12H2,1H3;/q-1;+3/b3-2+;
InChIKeyGXYVTXICWPLWIF-SQQVDAMQSA-N
MW420.38 g/mol
LogP6.81
Rot. Bonds4

About 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)

1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) (PubChem CID 23574074) has the molecular formula C22H29F2Y+2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+).

Molecular Properties

Compound Name1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)
PubChem CID23574074
Molecular FormulaC22H29F2Y+2
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)
SMILESC/C=C/CC1CCC(C2CCC(c3cc(F)[c-]c(F)c3)CC2)CC1.[Y+3]
InChIInChI=1S/C22H29F2.Y/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20;/h2-3,13-14,16-19H,4-12H2,1H3;/q-1;+3/b3-2+;
InChIKeyGXYVTXICWPLWIF-SQQVDAMQSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) with MolForge

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Related Compounds

1,2,3-trifluoro-5-[4-(4-hex-2-enylcyclohexyl)cyclohexyl]benzene
CID 54188231
1,2,3-trifluoro-5-[4-[4-[(E)-hex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589936
1-[4-[(E)-but-2-enyl]cyclohexyl]-4-(4-chlorophenyl)benzene
CID 67569865
1-[(E)-but-2-enyl]-4-(4-methylcyclohexyl)cyclohexane
CID 20734074
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
1,2,3-trifluoro-5-[4-[4-[(E)-6-fluorohex-2-enyl]cyclohexyl]cyclohexyl]benzene
CID 19695248
1,2,3-trimethyl-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]benzene
CID 54434851
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]benzene
CID 54438309
4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
CID 76699947
5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
CID 67569946

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The IUPAC name of 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) (CID 23574074) is 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+).
What is the SMILES notation for 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The canonical SMILES for 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) is C/C=C/CC1CCC(C2CCC(c3cc(F)[c-]c(F)c3)CC2)CC1.[Y+3].
What is the InChIKey of 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The InChIKey is GXYVTXICWPLWIF-SQQVDAMQSA-N. The full InChI is InChI=1S/C22H29F2.Y/c1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-21(23)15-22(24)14-20;/h2-3,13-14,16-19H,4-12H2,1H3;/q-1;+3/b3-2+;.
What are the key properties of 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)?
1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) has a molecular weight of 420.38 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+) is sourced from PubChem (CID 23574074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).