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

C20H34F3NO2 — CID 23405478

IUPAC4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC(C(CC)CC(C)C#N)C1
InChIInChI=1S/C20H34F3NO2/c1-5-7-11-25-16(4)26-19(20(21,22)23)10-8-9-18(13-19)17(6-2)12-15(3)14-24/h15-18H,5-13H2,1-4H3
InChIKeyIWMBAAPDJIZVIQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.23
Rot. Bonds10

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

4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (PubChem CID 23405478) has the molecular formula C20H34F3NO2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
PubChem CID23405478
Molecular FormulaC20H34F3NO2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(C(F)(F)F)CCCC(C(CC)CC(C)C#N)C1
InChIInChI=1S/C20H34F3NO2/c1-5-7-11-25-16(4)26-19(20(21,22)23)10-8-9-18(13-19)17(6-2)12-15(3)14-24/h15-18H,5-13H2,1-4H3
InChIKeyIWMBAAPDJIZVIQ-UHFFFAOYSA-N
XLogP6.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The IUPAC name of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile (CID 23405478) is 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile is CCCCOC(C)OC1(C(F)(F)F)CCCC(C(CC)CC(C)C#N)C1.
What is the InChIKey of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
The InChIKey is IWMBAAPDJIZVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3NO2/c1-5-7-11-25-16(4)26-19(20(21,22)23)10-8-9-18(13-19)17(6-2)12-15(3)14-24/h15-18H,5-13H2,1-4H3.
What are the key properties of 4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile?
4-[3-(1-butoxyethoxy)-3-(trifluoromethyl)cyclohexyl]-2-methylhexanenitrile has a molecular weight of 377.49 g/mol, XLogP of 6.23, 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)cyclohexyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).