2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile

C19H32F3NO2 — CID 23405406

IUPAC2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C19H32F3NO2/c1-6-10-24-15(4)25-18(19(20,21)22)9-8-16(12-18)17(5,7-2)11-14(3)13-23/h14-16H,6-12H2,1-5H3
InChIKeyCHQKLIUQOOOAKL-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.84
Rot. Bonds9

About 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile

2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile (PubChem CID 23405406) has the molecular formula C19H32F3NO2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile.

Molecular Properties

Compound Name2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
PubChem CID23405406
Molecular FormulaC19H32F3NO2
Molecular Weight363.46 g/mol
Exact Mass363.24
IUPAC Name2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1
InChIInChI=1S/C19H32F3NO2/c1-6-10-24-15(4)25-18(19(20,21)22)9-8-16(12-18)17(5,7-2)11-14(3)13-23/h14-16H,6-12H2,1-5H3
InChIKeyCHQKLIUQOOOAKL-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.84
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-[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]-2,4-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]-2,4-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 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile?
The IUPAC name of 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile (CID 23405406) is 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile.
What is the SMILES notation for 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile?
The canonical SMILES for 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile is CCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)C1.
What is the InChIKey of 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile?
The InChIKey is CHQKLIUQOOOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3NO2/c1-6-10-24-15(4)25-18(19(20,21)22)9-8-16(12-18)17(5,7-2)11-14(3)13-23/h14-16H,6-12H2,1-5H3.
What are the key properties of 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile?
2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile has a molecular weight of 363.46 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile is sourced from PubChem (CID 23405406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).