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

C19H32F3NO2 — CID 23405480

IUPAC4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C#N)C1
InChIInChI=1S/C19H32F3NO2/c1-5-7-10-24-15(4)25-18(19(20,21)22)9-8-17(12-18)16(6-2)11-14(3)13-23/h14-17H,5-12H2,1-4H3
InChIKeyQESSMSSETQTVHY-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.84
Rot. Bonds10

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

4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile (PubChem CID 23405480) has the molecular formula C19H32F3NO2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
PubChem CID23405480
Molecular FormulaC19H32F3NO2
Molecular Weight363.46 g/mol
Exact Mass363.24
IUPAC Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C#N)C1
InChIInChI=1S/C19H32F3NO2/c1-5-7-10-24-15(4)25-18(19(20,21)22)9-8-17(12-18)16(6-2)11-14(3)13-23/h14-17H,5-12H2,1-4H3
InChIKeyQESSMSSETQTVHY-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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': '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-[3-(1-propoxyethoxy)-3-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405406
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
2-Methyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405431
4-[2-(1-Ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405464
4-[2-(1-Methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405466
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405479
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
2-Tert-butyl-6-(2,2-dimethylpropyl)-8-(1-methoxyethoxy)-4,4,5,5-tetramethyl-7-propyl-8-(trifluoromethyl)decanenitrile
CID 142139367

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile (CID 23405480) is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile is CCCCOC(C)OC1(C(F)(F)F)CCC(C(CC)CC(C)C#N)C1.
What is the InChIKey of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The InChIKey is QESSMSSETQTVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3NO2/c1-5-7-10-24-15(4)25-18(19(20,21)22)9-8-17(12-18)16(6-2)11-14(3)13-23/h14-17H,5-12H2,1-4H3.
What are the key properties of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile has a molecular weight of 363.46 g/mol, XLogP of 5.84, 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-methylhexanenitrile is sourced from PubChem (CID 23405480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).