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

C18H30F3NO2 — CID 23405464

IUPAC4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N
InChIInChI=1S/C18H30F3NO2/c1-5-15(11-13(3)12-22)16-9-7-8-10-17(16,18(19,20)21)24-14(4)23-6-2/h13-16H,5-11H2,1-4H3
InChIKeyBHNICNABVFCYIN-UHFFFAOYSA-N
MW349.44 g/mol
LogP5.45
Rot. Bonds8

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

4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (PubChem CID 23405464) has the molecular formula C18H30F3NO2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
PubChem CID23405464
Molecular FormulaC18H30F3NO2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N
InChIInChI=1S/C18H30F3NO2/c1-5-15(11-13(3)12-22)16-9-7-8-10-17(16,18(19,20)21)24-14(4)23-6-2/h13-16H,5-11H2,1-4H3
InChIKeyBHNICNABVFCYIN-UHFFFAOYSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.44
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The IUPAC name of 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (CID 23405464) is 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile is CCOC(C)OC1(C(F)(F)F)CCCCC1C(CC)CC(C)C#N.
What is the InChIKey of 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The InChIKey is BHNICNABVFCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO2/c1-5-15(11-13(3)12-22)16-9-7-8-10-17(16,18(19,20)21)24-14(4)23-6-2/h13-16H,5-11H2,1-4H3.
What are the key properties of 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile has a molecular weight of 349.44 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethoxyethoxy)-2-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).