1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one

C11H11F9NO+ — CID 58788815

IUPAC1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one
SMILESC=CC(=O)[N+]1(CC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9NO/c1-3-7(22)21(4-2)5-6(21)8(12,13)9(14,15)10(16,17)11(18,19)20/h3,6H,1,4-5H2,2H3/q+1
InChIKeyBHJJLCWYUFZVSC-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.39
Rot. Bonds5

About 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one

1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 58788815) has the molecular formula C11H11F9NO+ and a molecular weight of 344.20 g/mol. Its IUPAC name is 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one
PubChem CID58788815
Molecular FormulaC11H11F9NO+
Molecular Weight344.20 g/mol
Exact Mass344.07
IUPAC Name1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one
SMILESC=CC(=O)[N+]1(CC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9NO/c1-3-7(22)21(4-2)5-6(21)8(12,13)9(14,15)10(16,17)11(18,19)20/h3,6H,1,4-5H2,2H3/q+1
InChIKeyBHJJLCWYUFZVSC-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one (CID 58788815) is 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one is C=CC(=O)[N+]1(CC)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one?
The InChIKey is BHJJLCWYUFZVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9NO/c1-3-7(22)21(4-2)5-6(21)8(12,13)9(14,15)10(16,17)11(18,19)20/h3,6H,1,4-5H2,2H3/q+1.
What are the key properties of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one?
1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 344.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58788815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).