1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium

C22H33F2Y- — CID 171799782

IUPAC1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
SMILESCC1[CH-]C(F)C(C#CC2CCC(C3CCC(C)CC3)CC2)C(F)C1.[Y]
InChIInChI=1S/C22H33F2.Y/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21(23)13-16(2)14-22(20)24;/h13,15-22H,3-6,8-11,14H2,1-2H3;/q-1;
InChIKeyAZXPECDQNSTNAE-UHFFFAOYSA-N
MW424.41 g/mol
LogP6.16
Rot. Bonds1

About 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium

1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium (PubChem CID 171799782) has the molecular formula C22H33F2Y- and a molecular weight of 424.41 g/mol. Its IUPAC name is 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium.

Molecular Properties

Compound Name1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
PubChem CID171799782
Molecular FormulaC22H33F2Y-
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
SMILESCC1[CH-]C(F)C(C#CC2CCC(C3CCC(C)CC3)CC2)C(F)C1.[Y]
InChIInChI=1S/C22H33F2.Y/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21(23)13-16(2)14-22(20)24;/h13,15-22H,3-6,8-11,14H2,1-2H3;/q-1;
InChIKeyAZXPECDQNSTNAE-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium with MolForge

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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
molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
CID 171799778
3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile
CID 59079145
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
[2-fluoro-6-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]phosphane
CID 143940053
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
1-cyclohexyl-4-methylcyclohexane;bis(yttrium)
CID 18720967
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium?
The IUPAC name of 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium (CID 171799782) is 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium.
What is the SMILES notation for 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium?
The canonical SMILES for 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium is CC1[CH-]C(F)C(C#CC2CCC(C3CCC(C)CC3)CC2)C(F)C1.[Y].
What is the InChIKey of 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium?
The InChIKey is AZXPECDQNSTNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2.Y/c1-15-3-8-18(9-4-15)19-10-5-17(6-11-19)7-12-20-21(23)13-16(2)14-22(20)24;/h13,15-22H,3-6,8-11,14H2,1-2H3;/q-1;.
What are the key properties of 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium?
1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium has a molecular weight of 424.41 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium is sourced from PubChem (CID 171799782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).