2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile

C20H32F3NO2 — CID 23405404

IUPAC2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C20H32F3NO2/c1-4-18(3,13-15(2)14-24)16-9-5-7-11-19(16,20(21,22)23)26-17-10-6-8-12-25-17/h15-17H,4-13H2,1-3H3
InChIKeyOIQXGGMZIRBGDJ-UHFFFAOYSA-N
MW375.48 g/mol
LogP5.99
Rot. Bonds6

About 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile

2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile (PubChem CID 23405404) has the molecular formula C20H32F3NO2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile.

Molecular Properties

Compound Name2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
PubChem CID23405404
Molecular FormulaC20H32F3NO2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC Name2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
SMILESCCC(C)(CC(C)C#N)C1CCCCC1(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C20H32F3NO2/c1-4-18(3,13-15(2)14-24)16-9-5-7-11-19(16,20(21,22)23)26-17-10-6-8-12-25-17/h15-17H,4-13H2,1-3H3
InChIKeyOIQXGGMZIRBGDJ-UHFFFAOYSA-N
XLogP5.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclopentyl]hexanenitrile
CID 23405405
4-[3-[1,1,1,3,3,3-Hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405407
2,4-Dimethyl-4-[4-(1-propoxyethoxy)-4-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405410
2-Methyl-4-[2-(1-propoxyethoxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile
CID 23405430
4-[3-[1,1,1,3,3,3-Hexafluoro-2-(oxan-2-yloxy)propan-2-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405432
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-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2,4-dimethylhexanenitrile
CID 23405477
4-[3-(1-Butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
CID 23405478
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 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The IUPAC name of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile (CID 23405404) is 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile.
What is the SMILES notation for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The canonical SMILES for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile is CCC(C)(CC(C)C#N)C1CCCCC1(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
The InChIKey is OIQXGGMZIRBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3NO2/c1-4-18(3,13-15(2)14-24)16-9-5-7-11-19(16,20(21,22)23)26-17-10-6-8-12-25-17/h15-17H,4-13H2,1-3H3.
What are the key properties of 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile?
2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile has a molecular weight of 375.48 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[2-(oxan-2-yloxy)-2-(trifluoromethyl)cyclohexyl]hexanenitrile is sourced from PubChem (CID 23405404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).