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

C17H28F3NO2 — CID 23405483

IUPAC4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1
InChIInChI=1S/C17H28F3NO2/c1-6-15(4,9-12(2)11-21)14-7-8-16(10-14,17(18,19)20)23-13(3)22-5/h12-14H,6-10H2,1-5H3
InChIKeyWBSLUOCDXZOFCJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.06
Rot. Bonds7

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

4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile (PubChem CID 23405483) has the molecular formula C17H28F3NO2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
PubChem CID23405483
Molecular FormulaC17H28F3NO2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1
InChIInChI=1S/C17H28F3NO2/c1-6-15(4,9-12(2)11-21)14-7-8-16(10-14,17(18,19)20)23-13(3)22-5/h12-14H,6-10H2,1-5H3
InChIKeyWBSLUOCDXZOFCJ-UHFFFAOYSA-N
XLogP5.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
2-Methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405431
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405479
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-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The IUPAC name of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile (CID 23405483) is 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile.
What is the SMILES notation for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The canonical SMILES for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile is CCC(C)(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1.
What is the InChIKey of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
The InChIKey is WBSLUOCDXZOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3NO2/c1-6-15(4,9-12(2)11-21)14-7-8-16(10-14,17(18,19)20)23-13(3)22-5/h12-14H,6-10H2,1-5H3.
What are the key properties of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile?
4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile has a molecular weight of 335.41 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile is sourced from PubChem (CID 23405483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).