4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

C21H36F3NO2 — CID 23405477

IUPAC4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C21H36F3NO2/c1-6-8-12-26-17(4)27-20(21(22,23)24)11-9-10-18(14-20)19(5,7-2)13-16(3)15-25/h16-18H,6-14H2,1-5H3
InChIKeyIFWULFVZVFZAQL-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.62
Rot. Bonds10

About 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile

4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (PubChem CID 23405477) has the molecular formula C21H36F3NO2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
PubChem CID23405477
Molecular FormulaC21H36F3NO2
Molecular Weight391.52 g/mol
Exact Mass391.27
IUPAC Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C21H36F3NO2/c1-6-8-12-26-17(4)27-20(21(22,23)24)11-9-10-18(14-20)19(5,7-2)13-16(3)15-25/h16-18H,6-14H2,1-5H3
InChIKeyIFWULFVZVFZAQL-UHFFFAOYSA-N
XLogP6.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405404
2,4-Dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-propoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405408
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
4-[3-[5-(1-Butoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405475
4-[3-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405476
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile (CID 23405477) is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is CCCCOC(C)OC1(C(F)(F)F)CCCC(C(C)(CC)CC(C)C#N)C1.
What is the InChIKey of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
The InChIKey is IFWULFVZVFZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3NO2/c1-6-8-12-26-17(4)27-20(21(22,23)24)11-9-10-18(14-20)19(5,7-2)13-16(3)15-25/h16-18H,6-14H2,1-5H3.
What are the key properties of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile?
4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile has a molecular weight of 391.52 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).