ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate

C15H17F3N2O3 — CID 667373

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate
SMILESC=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-10-19-14(15(16,17)18,13(22)23-4-2)20-12(21)11-8-6-5-7-9-11/h3,5-9,19H,1,4,10H2,2H3,(H,20,21)
InChIKeyVCAYZSRXODIMPV-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.01
Rot. Bonds7

About ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate

ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate (PubChem CID 667373) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate
PubChem CID667373
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate
SMILESC=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-3-10-19-14(15(16,17)18,13(22)23-4-2)20-12(21)11-8-6-5-7-9-11/h3,5-9,19H,1,4,10H2,2H3,(H,20,21)
InChIKeyVCAYZSRXODIMPV-UHFFFAOYSA-N
XLogP2.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate (CID 667373) is ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate is C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate?
The InChIKey is VCAYZSRXODIMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-10-19-14(15(16,17)18,13(22)23-4-2)20-12(21)11-8-6-5-7-9-11/h3,5-9,19H,1,4,10H2,2H3,(H,20,21).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate has a molecular weight of 330.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-(prop-2-enylamino)propanoate is sourced from PubChem (CID 667373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).