2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate

C7H10F3NO2 — CID 162555497

IUPAC2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
SMILESCC(C(=O)OCC(F)(F)F)C1CN1
InChIInChI=1S/C7H10F3NO2/c1-4(5-2-11-5)6(12)13-3-7(8,9)10/h4-5,11H,2-3H2,1H3
InChIKeyYYULKHBYUFJIPS-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.70
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate

2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate (PubChem CID 162555497) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
PubChem CID162555497
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
SMILESCC(C(=O)OCC(F)(F)F)C1CN1
InChIInChI=1S/C7H10F3NO2/c1-4(5-2-11-5)6(12)13-3-7(8,9)10/h4-5,11H,2-3H2,1H3
InChIKeyYYULKHBYUFJIPS-UHFFFAOYSA-N
XLogP0.70
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate (CID 162555497) is 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate is CC(C(=O)OCC(F)(F)F)C1CN1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate?
The InChIKey is YYULKHBYUFJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-4(5-2-11-5)6(12)13-3-7(8,9)10/h4-5,11H,2-3H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate?
2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate has a molecular weight of 197.16 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate is sourced from PubChem (CID 162555497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).