4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile

C16H26F3NO2 — CID 23405484

IUPAC4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1
InChIInChI=1S/C16H26F3NO2/c1-5-13(8-11(2)10-20)14-6-7-15(9-14,16(17,18)19)22-12(3)21-4/h11-14H,5-9H2,1-4H3
InChIKeyFQVNXPUJNNPVQM-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.67
Rot. Bonds7

About 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile

4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile (PubChem CID 23405484) has the molecular formula C16H26F3NO2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
PubChem CID23405484
Molecular FormulaC16H26F3NO2
Molecular Weight321.38 g/mol
Exact Mass321.19
IUPAC Name4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1
InChIInChI=1S/C16H26F3NO2/c1-5-13(8-11(2)10-20)14-6-7-15(9-14,16(17,18)19)22-12(3)21-4/h11-14H,5-9H2,1-4H3
InChIKeyFQVNXPUJNNPVQM-UHFFFAOYSA-N
XLogP4.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.67
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-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The IUPAC name of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile (CID 23405484) is 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile is CCC(CC(C)C#N)C1CCC(OC(C)OC)(C(F)(F)F)C1.
What is the InChIKey of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
The InChIKey is FQVNXPUJNNPVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO2/c1-5-13(8-11(2)10-20)14-6-7-15(9-14,16(17,18)19)22-12(3)21-4/h11-14H,5-9H2,1-4H3.
What are the key properties of 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile?
4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile has a molecular weight of 321.38 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methoxyethoxy)-3-(trifluoromethyl)cyclopentyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).