1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid

C8H11F3N2O3 — CID 146585918

IUPAC1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CC(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF3O2/c1-2-6(9)8-3-5(7)4-8;3-2(4,5)1(6)7/h2,5H,1,3-4,7H2;(H,6,7)
InChIKeyWZOAQCPAWCEGDB-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.02
Rot. Bonds1

About 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146585918) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID146585918
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CC(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H10N2O.C2HF3O2/c1-2-6(9)8-3-5(7)4-8;3-2(4,5)1(6)7/h2,5H,1,3-4,7H2;(H,6,7)
InChIKeyWZOAQCPAWCEGDB-UHFFFAOYSA-N
XLogP-0.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 146585918) is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CC(N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is WZOAQCPAWCEGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2HF3O2/c1-2-6(9)8-3-5(7)4-8;3-2(4,5)1(6)7/h2,5H,1,3-4,7H2;(H,6,7).
What are the key properties of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 240.18 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146585918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).