2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium

C22H31FNY- — CID 171799778

IUPAC2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
SMILESCC1CCC(C2CCC(C#CC3[CH-]CC(C#N)C(F)C3)CC2)CC1.[Y]
InChIInChI=1S/C22H31FN.Y/c1-16-2-9-19(10-3-16)20-11-6-17(7-12-20)4-5-18-8-13-21(15-24)22(23)14-18;/h8,16-22H,2-3,6-7,9-14H2,1H3;/q-1;
InChIKeyNIIDVLWYBVZICW-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.71
Rot. Bonds1

About 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium

2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium (PubChem CID 171799778) has the molecular formula C22H31FNY- and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
PubChem CID171799778
Molecular FormulaC22H31FNY-
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
SMILESCC1CCC(C2CCC(C#CC3[CH-]CC(C#N)C(F)C3)CC2)CC1.[Y]
InChIInChI=1S/C22H31FN.Y/c1-16-2-9-19(10-3-16)20-11-6-17(7-12-20)4-5-18-8-13-21(15-24)22(23)14-18;/h8,16-22H,2-3,6-7,9-14H2,1H3;/q-1;
InChIKeyNIIDVLWYBVZICW-UHFFFAOYSA-N
XLogP5.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
CID 171799782
1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
CID 143560042
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
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
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
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
CID 167444933
[2-fluoro-6-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]phosphane
CID 143940053

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium?
The IUPAC name of 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium (CID 171799778) is 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium.
What is the SMILES notation for 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium?
The canonical SMILES for 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium is CC1CCC(C2CCC(C#CC3[CH-]CC(C#N)C(F)C3)CC2)CC1.[Y].
What is the InChIKey of 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium?
The InChIKey is NIIDVLWYBVZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN.Y/c1-16-2-9-19(10-3-16)20-11-6-17(7-12-20)4-5-18-8-13-21(15-24)22(23)14-18;/h8,16-22H,2-3,6-7,9-14H2,1H3;/q-1;.
What are the key properties of 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium?
2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium has a molecular weight of 417.40 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium is sourced from PubChem (CID 171799778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).