1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone

C20H24FNO — CID 24945561

IUPAC1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC1
InChIInChI=1S/C20H24FNO/c21-18-3-1-15(2-4-18)20(12-19(23)22-5-6-22)16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17H,5-12H2
InChIKeyPOTBDGHOOGHHBA-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.75
Rot. Bonds3

About 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone

1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone (PubChem CID 24945561) has the molecular formula C20H24FNO and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
PubChem CID24945561
Molecular FormulaC20H24FNO
Molecular Weight313.42 g/mol
Exact Mass313.18
IUPAC Name1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC1
InChIInChI=1S/C20H24FNO/c21-18-3-1-15(2-4-18)20(12-19(23)22-5-6-22)16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17H,5-12H2
InChIKeyPOTBDGHOOGHHBA-UHFFFAOYSA-N
XLogP3.75
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone (CID 24945561) is 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The InChIKey is POTBDGHOOGHHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO/c21-18-3-1-15(2-4-18)20(12-19(23)22-5-6-22)16-8-13-7-14(10-16)11-17(20)9-13/h1-4,13-14,16-17H,5-12H2.
What are the key properties of 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone has a molecular weight of 313.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone is sourced from PubChem (CID 24945561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).