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

C20H34F3NO2 — CID 23405479

IUPAC4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C20H34F3NO2/c1-6-8-11-25-16(4)26-19(20(21,22)23)10-9-17(13-19)18(5,7-2)12-15(3)14-24/h15-17H,6-13H2,1-5H3
InChIKeyVYSDTEVJVSCGGP-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.23
Rot. Bonds10

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

4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile (PubChem CID 23405479) has the molecular formula C20H34F3NO2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
PubChem CID23405479
Molecular FormulaC20H34F3NO2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C20H34F3NO2/c1-6-8-11-25-16(4)26-19(20(21,22)23)10-9-17(13-19)18(5,7-2)12-15(3)14-24/h15-17H,6-13H2,1-5H3
InChIKeyVYSDTEVJVSCGGP-UHFFFAOYSA-N
XLogP6.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.23
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)cyclopentyl]hexanenitrile
CID 23405405
2,4-Dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405480
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405481
4-[3-(1-Ethoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405482
4-[3-(1-Methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405483
4-[3-(1-Methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
CID 23405484
4-[4-(1-Ethoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405490
4-[4-(1-Methoxyethoxy)-4-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405493
2-Tert-butyl-4,4,5,5,8,8-hexamethyl-6-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]nonanenitrile
CID 142139365

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile (CID 23405479) is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile is CCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1.
What is the InChIKey of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The InChIKey is VYSDTEVJVSCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO2/c1-6-8-11-25-16(4)26-19(20(21,22)23)10-9-17(13-19)18(5,7-2)12-15(3)14-24/h15-17H,6-13H2,1-5H3.
What are the key properties of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile has a molecular weight of 377.49 g/mol, XLogP of 6.23, 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)cyclopentyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).