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

C20H34F3NO2 — CID 23405410

IUPAC2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1
InChIInChI=1S/C20H34F3NO2/c1-6-12-25-16(4)26-19(20(21,22)23)10-8-17(9-11-19)18(5,7-2)13-15(3)14-24/h15-17H,6-13H2,1-5H3
InChIKeyNVNNGNMTBZGZML-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.23
Rot. Bonds9

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

2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile (PubChem CID 23405410) has the molecular formula C20H34F3NO2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile.

Molecular Properties

Compound Name2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
PubChem CID23405410
Molecular FormulaC20H34F3NO2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1
InChIInChI=1S/C20H34F3NO2/c1-6-12-25-16(4)26-19(20(21,22)23)10-8-17(9-11-19)18(5,7-2)13-15(3)14-24/h15-17H,6-13H2,1-5H3
InChIKeyNVNNGNMTBZGZML-UHFFFAOYSA-N
XLogP6.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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': '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-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
2-Methyl-4-[4-(oxan-2-yloxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405433
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-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]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2,4-dimethylhexanenitrile
CID 23405479

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The IUPAC name of 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile (CID 23405410) is 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile.
What is the SMILES notation for 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The canonical SMILES for 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile is CCCOC(C)OC1(C(F)(F)F)CCC(C(C)(CC)CC(C)C#N)CC1.
What is the InChIKey of 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
The InChIKey is NVNNGNMTBZGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO2/c1-6-12-25-16(4)26-19(20(21,22)23)10-8-17(9-11-19)18(5,7-2)13-15(3)14-24/h15-17H,6-13H2,1-5H3.
What are the key properties of 2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile?
2,4-dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile has a molecular weight of 377.49 g/mol, XLogP of 6.23, 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-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile is sourced from PubChem (CID 23405410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).