potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate

C15H15F3KNO2 — CID 141132084

IUPACpotassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate
SMILESCC(C)[C@H](/N=C/C=C(c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C15H16F3NO2.K/c1-10(2)13(14(20)21)19-9-8-12(15(16,17)18)11-6-4-3-5-7-11;/h3-10,13H,1-2H3,(H,20,21);/q;+1/p-1/b12-8?,19-9+;/t13-;/m0./s1
InChIKeySSEDOWUNQPNHGH-NDGQXNRWSA-M
MW337.38 g/mol
LogP-0.52
Rot. Bonds5

About potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate

potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate (PubChem CID 141132084) has the molecular formula C15H15F3KNO2 and a molecular weight of 337.38 g/mol. Its IUPAC name is potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate.

Molecular Properties

Compound Namepotassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate
PubChem CID141132084
Molecular FormulaC15H15F3KNO2
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Namepotassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate
SMILESCC(C)[C@H](/N=C/C=C(c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C15H16F3NO2.K/c1-10(2)13(14(20)21)19-9-8-12(15(16,17)18)11-6-4-3-5-7-11;/h3-10,13H,1-2H3,(H,20,21);/q;+1/p-1/b12-8?,19-9+;/t13-;/m0./s1
InChIKeySSEDOWUNQPNHGH-NDGQXNRWSA-M
XLogP-0.52
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]acetate
CID 101963493
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
CID 127037048
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
CID 85214610
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
Methyl 2-(benzylideneamino)-3-methylbutyrate
CID 11053159

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate?
The IUPAC name of potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate (CID 141132084) is potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate.
What is the SMILES notation for potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate?
The canonical SMILES for potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate is CC(C)[C@H](/N=C/C=C(c1ccccc1)C(F)(F)F)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate?
The InChIKey is SSEDOWUNQPNHGH-NDGQXNRWSA-M. The full InChI is InChI=1S/C15H16F3NO2.K/c1-10(2)13(14(20)21)19-9-8-12(15(16,17)18)11-6-4-3-5-7-11;/h3-10,13H,1-2H3,(H,20,21);/q;+1/p-1/b12-8?,19-9+;/t13-;/m0./s1.
What are the key properties of potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate?
potassium (2S)-3-methyl-2-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate has a molecular weight of 337.38 g/mol, XLogP of -0.52, 5 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-[(4,4,4-trifluoro-3-phenylbut-2-enylidene)amino]butanoate is sourced from PubChem (CID 141132084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).