4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile

C22H36FNO2 — CID 23405497

IUPAC4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile
SMILESCCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C22H36FNO2/c1-5-7-25-16(4)26-22(23)19-9-17-10-20(22)13-21(11-17,12-19)18(6-2)8-15(3)14-24/h15-20H,5-13H2,1-4H3
InChIKeyAMYZBGGHZRXUIH-UHFFFAOYSA-N
MW365.53 g/mol
LogP5.84
Rot. Bonds9

About 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile

4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile (PubChem CID 23405497) has the molecular formula C22H36FNO2 and a molecular weight of 365.53 g/mol. Its IUPAC name is 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile
PubChem CID23405497
Molecular FormulaC22H36FNO2
Molecular Weight365.53 g/mol
Exact Mass365.27
IUPAC Name4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile
SMILESCCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C22H36FNO2/c1-5-7-25-16(4)26-22(23)19-9-17-10-20(22)13-21(11-17,12-19)18(6-2)8-15(3)14-24/h15-20H,5-13H2,1-4H3
InChIKeyAMYZBGGHZRXUIH-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile?
The IUPAC name of 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile (CID 23405497) is 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile is CCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2.
What is the InChIKey of 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile?
The InChIKey is AMYZBGGHZRXUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FNO2/c1-5-7-25-16(4)26-22(23)19-9-17-10-20(22)13-21(11-17,12-19)18(6-2)8-15(3)14-24/h15-20H,5-13H2,1-4H3.
What are the key properties of 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile?
4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile has a molecular weight of 365.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-4-(1-propoxyethoxy)-1-adamantyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).