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

C23H38FNO2 — CID 23405485

IUPAC4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C23H38FNO2/c1-5-7-8-26-17(4)27-23(24)20-10-18-11-21(23)14-22(12-18,13-20)19(6-2)9-16(3)15-25/h16-21H,5-14H2,1-4H3
InChIKeyFBWDGGARFMEUHQ-UHFFFAOYSA-N
MW379.56 g/mol
LogP6.23
Rot. Bonds10

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

4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile (PubChem CID 23405485) has the molecular formula C23H38FNO2 and a molecular weight of 379.56 g/mol. Its IUPAC name is 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile
PubChem CID23405485
Molecular FormulaC23H38FNO2
Molecular Weight379.56 g/mol
Exact Mass379.29
IUPAC Name4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile
SMILESCCCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2
InChIInChI=1S/C23H38FNO2/c1-5-7-8-26-17(4)27-23(24)20-10-18-11-21(23)14-22(12-18,13-20)19(6-2)9-16(3)15-25/h16-21H,5-14H2,1-4H3
InChIKeyFBWDGGARFMEUHQ-UHFFFAOYSA-N
XLogP6.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.56
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-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile?
The IUPAC name of 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile (CID 23405485) is 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile.
What is the SMILES notation for 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile?
The canonical SMILES for 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile is CCCCOC(C)OC1(F)C2CC3CC1CC(C(CC)CC(C)C#N)(C3)C2.
What is the InChIKey of 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile?
The InChIKey is FBWDGGARFMEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO2/c1-5-7-8-26-17(4)27-23(24)20-10-18-11-21(23)14-22(12-18,13-20)19(6-2)9-16(3)15-25/h16-21H,5-14H2,1-4H3.
What are the key properties of 4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile?
4-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile has a molecular weight of 379.56 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-[4-(1-butoxyethoxy)-4-fluoro-1-adamantyl]-2-methylhexanenitrile is sourced from PubChem (CID 23405485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).