ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate

C7H11F3N4O2 — CID 66427319

IUPACethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)C(CN=[N+]=[N-])NCC(F)(F)F
InChIInChI=1S/C7H11F3N4O2/c1-2-16-6(15)5(3-13-14-11)12-4-7(8,9)10/h5,12H,2-4H2,1H3
InChIKeyZVLHRKHIOQAHHT-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.38
Rot. Bonds6

About ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate

ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 66427319) has the molecular formula C7H11F3N4O2 and a molecular weight of 240.18 g/mol. Its IUPAC name is ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID66427319
Molecular FormulaC7H11F3N4O2
Molecular Weight240.18 g/mol
Exact Mass240.08
IUPAC Nameethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)C(CN=[N+]=[N-])NCC(F)(F)F
InChIInChI=1S/C7H11F3N4O2/c1-2-16-6(15)5(3-13-14-11)12-4-7(8,9)10/h5,12H,2-4H2,1H3
InChIKeyZVLHRKHIOQAHHT-UHFFFAOYSA-N
XLogP1.38
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate (CID 66427319) is ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate is CCOC(=O)C(CN=[N+]=[N-])NCC(F)(F)F.
What is the InChIKey of ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is ZVLHRKHIOQAHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O2/c1-2-16-6(15)5(3-13-14-11)12-4-7(8,9)10/h5,12H,2-4H2,1H3.
What are the key properties of ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate?
ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 240.18 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 66427319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).