potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate

C12H11F3KNO3 — CID 102402408

IUPACpotassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate
SMILESCOc1ccc(/C(=N\[C@@H](C)C(=O)[O-])C(F)(F)F)cc1.[K+]
InChIInChI=1S/C12H12F3NO3.K/c1-7(11(17)18)16-10(12(13,14)15)8-3-5-9(19-2)6-4-8;/h3-7H,1-2H3,(H,17,18);/q;+1/p-1/b16-10+;/t7-;/m0./s1
InChIKeyCJZHNNLQKCGMSJ-UXIJIIJVSA-M
MW313.32 g/mol
LogP-1.81
Rot. Bonds4

About potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate

potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate (PubChem CID 102402408) has the molecular formula C12H11F3KNO3 and a molecular weight of 313.32 g/mol. Its IUPAC name is potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate.

Molecular Properties

Compound Namepotassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate
PubChem CID102402408
Molecular FormulaC12H11F3KNO3
Molecular Weight313.32 g/mol
Exact Mass313.03
IUPAC Namepotassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate
SMILESCOc1ccc(/C(=N\[C@@H](C)C(=O)[O-])C(F)(F)F)cc1.[K+]
InChIInChI=1S/C12H12F3NO3.K/c1-7(11(17)18)16-10(12(13,14)15)8-3-5-9(19-2)6-4-8;/h3-7H,1-2H3,(H,17,18);/q;+1/p-1/b16-10+;/t7-;/m0./s1
InChIKeyCJZHNNLQKCGMSJ-UXIJIIJVSA-M
XLogP-1.81
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] N-methylcarbamate
CID 134121037
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
2,2,2-trifluoro-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 53483171
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
[[2,2,2-trifluoro-1-(4-methylsulfanylphenyl)ethylidene]amino] 4-methoxybenzenesulfonate
CID 175160846
2,2,2-trifluoro-N-methoxy-1-[4-[N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethanimine
CID 59115160
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
(3E)-3-(dimethylhydrazinylidene)-1,1,1-trifluoro-3-(4-methoxyphenyl)propan-2-one
CID 14024797
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
4-methoxy-N'-propan-2-ylbenzenecarboximidamide
CID 62048818
2,2,2-trifluoro-N-[[4-(4-methoxyphenyl)phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 134957212

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate?
The IUPAC name of potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate (CID 102402408) is potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate.
What is the SMILES notation for potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate?
The canonical SMILES for potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate is COc1ccc(/C(=N\[C@@H](C)C(=O)[O-])C(F)(F)F)cc1.[K+].
What is the InChIKey of potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate?
The InChIKey is CJZHNNLQKCGMSJ-UXIJIIJVSA-M. The full InChI is InChI=1S/C12H12F3NO3.K/c1-7(11(17)18)16-10(12(13,14)15)8-3-5-9(19-2)6-4-8;/h3-7H,1-2H3,(H,17,18);/q;+1/p-1/b16-10+;/t7-;/m0./s1.
What are the key properties of potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate?
potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate has a molecular weight of 313.32 g/mol, XLogP of -1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino]propanoate is sourced from PubChem (CID 102402408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).