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'}

Analyze 2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-(aziridin-2-yl)propanoate
CID 162555067
ethyl 2-piperazin-2-ylpropanoate
CID 175230129
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2,2,2-trifluoroethyl (2S,3S)-2-amino-3-methylpentanoate
CID 15170730
2,2,2-trifluoroethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 15170731
2,2,2-trifluoroethyl (Z)-2,5-dimethylhex-3-enoate
CID 88559844
2,2,2-trifluoroethyl 2-bromo-2-fluoroacetate
CID 162536281
2,2,2-trifluoroethyl 2-sulfooxypropanoate
CID 118687555
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] 2-methylbutanoate
CID 155645532
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
ethyl 2-pyrrolidin-2-ylpropanoate
CID 12896133

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).