4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile

C17H28F3NO2 — CID 23405466

IUPAC4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C1CCCCC1(OC(C)OC)C(F)(F)F
InChIInChI=1S/C17H28F3NO2/c1-5-14(10-12(2)11-21)15-8-6-7-9-16(15,17(18,19)20)23-13(3)22-4/h12-15H,5-10H2,1-4H3
InChIKeyXOPGZKCUGHSWLA-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.06
Rot. Bonds7

About 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile

4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (PubChem CID 23405466) has the molecular formula C17H28F3NO2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
PubChem CID23405466
Molecular FormulaC17H28F3NO2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC Name4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C1CCCCC1(OC(C)OC)C(F)(F)F
InChIInChI=1S/C17H28F3NO2/c1-5-14(10-12(2)11-21)15-8-6-7-9-16(15,17(18,19)20)23-13(3)22-4/h12-15H,5-10H2,1-4H3
InChIKeyXOPGZKCUGHSWLA-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)cyclohexyl]hexanenitrile
CID 23405404
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
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-[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-methylhexanenitrile
CID 23405480
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-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The IUPAC name of 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (CID 23405466) is 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile is CCC(CC(C)C#N)C1CCCCC1(OC(C)OC)C(F)(F)F.
What is the InChIKey of 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The InChIKey is XOPGZKCUGHSWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3NO2/c1-5-14(10-12(2)11-21)15-8-6-7-9-16(15,17(18,19)20)23-13(3)22-4/h12-15H,5-10H2,1-4H3.
What are the key properties of 4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
4-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile 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-[2-(1-methoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).