potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate

C17H13F3KNO2 — CID 58599717

IUPACpotassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F.[K+]
InChIInChI=1S/C17H14F3NO2.K/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12;/h1-10,14H,11H2,(H,22,23);/q;+1/p-1/b21-15+;/t14-;/m0./s1
InChIKeyXNIOPVMQIWJQOA-VXVDIZCISA-M
MW359.39 g/mol
LogP-0.60
Rot. Bonds5

About potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate

potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate (PubChem CID 58599717) has the molecular formula C17H13F3KNO2 and a molecular weight of 359.39 g/mol. Its IUPAC name is potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate.

Molecular Properties

Compound Namepotassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
PubChem CID58599717
Molecular FormulaC17H13F3KNO2
Molecular Weight359.39 g/mol
Exact Mass359.05
IUPAC Namepotassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F.[K+]
InChIInChI=1S/C17H14F3NO2.K/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12;/h1-10,14H,11H2,(H,22,23);/q;+1/p-1/b21-15+;/t14-;/m0./s1
InChIKeyXNIOPVMQIWJQOA-VXVDIZCISA-M
XLogP-0.60
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]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 potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The IUPAC name of potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate (CID 58599717) is potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate.
What is the SMILES notation for potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The canonical SMILES for potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate is O=C([O-])[C@H](Cc1ccccc1)/N=C(\c1ccccc1)C(F)(F)F.[K+].
What is the InChIKey of potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The InChIKey is XNIOPVMQIWJQOA-VXVDIZCISA-M. The full InChI is InChI=1S/C17H14F3NO2.K/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12;/h1-10,14H,11H2,(H,22,23);/q;+1/p-1/b21-15+;/t14-;/m0./s1.
What are the key properties of potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate has a molecular weight of 359.39 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate is sourced from PubChem (CID 58599717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).