potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate

C14H14F4KNO2 — CID 58599711

IUPACpotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate
SMILESCC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C14H15F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,20,21);/q;+1/p-1/b19-11+;/t10-;/m0./s1
InChIKeySGOACBJTMYLLNY-FNORUERLSA-M
MW343.36 g/mol
LogP-0.70
Rot. Bonds5

About potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate

potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate (PubChem CID 58599711) has the molecular formula C14H14F4KNO2 and a molecular weight of 343.36 g/mol. Its IUPAC name is potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate.

Molecular Properties

Compound Namepotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate
PubChem CID58599711
Molecular FormulaC14H14F4KNO2
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Namepotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate
SMILESCC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C14H15F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,20,21);/q;+1/p-1/b19-11+;/t10-;/m0./s1
InChIKeySGOACBJTMYLLNY-FNORUERLSA-M
XLogP-0.70
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.70
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)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate?
The IUPAC name of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate (CID 58599711) is potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate.
What is the SMILES notation for potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate?
The canonical SMILES for potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate is CC(C)(F)C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate?
The InChIKey is SGOACBJTMYLLNY-FNORUERLSA-M. The full InChI is InChI=1S/C14H15F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10H,8H2,1-2H3,(H,20,21);/q;+1/p-1/b19-11+;/t10-;/m0./s1.
What are the key properties of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate?
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate has a molecular weight of 343.36 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate is sourced from PubChem (CID 58599711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).