potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate

C13H13F3KNO2 — CID 58599713

IUPACpotassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate
SMILESCC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C13H14F3NO2.K/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,18,19);/q;+1/p-1/b17-11-;/t10-;/m0./s1
InChIKeyIFRKRYNSZOPPEX-BZLNPMDQSA-M
MW311.34 g/mol
LogP-1.18
Rot. Bonds4

About potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate

potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate (PubChem CID 58599713) has the molecular formula C13H13F3KNO2 and a molecular weight of 311.34 g/mol. Its IUPAC name is potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate.

Molecular Properties

Compound Namepotassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate
PubChem CID58599713
Molecular FormulaC13H13F3KNO2
Molecular Weight311.34 g/mol
Exact Mass311.05
IUPAC Namepotassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate
SMILESCC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C13H14F3NO2.K/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,18,19);/q;+1/p-1/b17-11-;/t10-;/m0./s1
InChIKeyIFRKRYNSZOPPEX-BZLNPMDQSA-M
XLogP-1.18
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate?
The IUPAC name of potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate (CID 58599713) is potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate.
What is the SMILES notation for potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate?
The canonical SMILES for potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate is CC(C)[C@H](/N=C(/c1ccccc1)C(F)(F)F)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate?
The InChIKey is IFRKRYNSZOPPEX-BZLNPMDQSA-M. The full InChI is InChI=1S/C13H14F3NO2.K/c1-8(2)10(12(18)19)17-11(13(14,15)16)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,18,19);/q;+1/p-1/b17-11-;/t10-;/m0./s1.
What are the key properties of potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate?
potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate has a molecular weight of 311.34 g/mol, XLogP of -1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate is sourced from PubChem (CID 58599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).