2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile

C22H33FN2O2 — CID 23405399

IUPAC2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile
SMILESCCOC(C)OC1(F)C2CC3CC1CC(C(C#N)(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C22H33FN2O2/c1-5-20(14-25,9-15(3)13-24)21-10-17-7-18(11-21)22(23,19(8-17)12-21)27-16(4)26-6-2/h15-19H,5-12H2,1-4H3
InChIKeyKSVDUGUBLJEUFN-UHFFFAOYSA-N
MW376.52 g/mol
LogP5.35
Rot. Bonds8

About 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile

2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile (PubChem CID 23405399) has the molecular formula C22H33FN2O2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile.

Molecular Properties

Compound Name2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile
PubChem CID23405399
Molecular FormulaC22H33FN2O2
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Name2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile
SMILESCCOC(C)OC1(F)C2CC3CC1CC(C(C#N)(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C22H33FN2O2/c1-5-20(14-25,9-15(3)13-24)21-10-17-7-18(11-21)22(23,19(8-17)12-21)27-16(4)26-6-2/h15-19H,5-12H2,1-4H3
InChIKeyKSVDUGUBLJEUFN-UHFFFAOYSA-N
XLogP5.35
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile?
The IUPAC name of 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile (CID 23405399) is 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile.
What is the SMILES notation for 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile?
The canonical SMILES for 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile is CCOC(C)OC1(F)C2CC3CC1CC(C(C#N)(CC)CC(C)C#N)(C3)C2.
What is the InChIKey of 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile?
The InChIKey is KSVDUGUBLJEUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O2/c1-5-20(14-25,9-15(3)13-24)21-10-17-7-18(11-21)22(23,19(8-17)12-21)27-16(4)26-6-2/h15-19H,5-12H2,1-4H3.
What are the key properties of 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile?
2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile has a molecular weight of 376.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxyethoxy)-4-fluoro-1-adamantyl]-2-ethyl-4-methylpentanedinitrile is sourced from PubChem (CID 23405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).