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

C14H16F4KNO2 — CID 69351071

IUPACpotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
SMILESCC(C)(F)C[C@H](NC(c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C14H17F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10-11,19H,8H2,1-2H3,(H,20,21);/q;+1/p-1/t10-,11?;/m0./s1
InChIKeyQNYYNCZHEGILOP-JMFXEUCVSA-M
MW345.38 g/mol
LogP-0.86
Rot. Bonds6

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

potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate (PubChem CID 69351071) has the molecular formula C14H16F4KNO2 and a molecular weight of 345.38 g/mol. Its IUPAC name is potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate.

Molecular Properties

Compound Namepotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
PubChem CID69351071
Molecular FormulaC14H16F4KNO2
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Namepotassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
SMILESCC(C)(F)C[C@H](NC(c1ccccc1)C(F)(F)F)C(=O)[O-].[K+]
InChIInChI=1S/C14H17F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10-11,19H,8H2,1-2H3,(H,20,21);/q;+1/p-1/t10-,11?;/m0./s1
InChIKeyQNYYNCZHEGILOP-JMFXEUCVSA-M
XLogP-0.86
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
(2S)-3-methyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 11579962

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate?
The IUPAC name of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate (CID 69351071) is potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate.
What is the SMILES notation for potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate?
The canonical SMILES for potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate is CC(C)(F)C[C@H](NC(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-phenylethyl)amino]pentanoate?
The InChIKey is QNYYNCZHEGILOP-JMFXEUCVSA-M. The full InChI is InChI=1S/C14H17F4NO2.K/c1-13(2,15)8-10(12(20)21)19-11(14(16,17)18)9-6-4-3-5-7-9;/h3-7,10-11,19H,8H2,1-2H3,(H,20,21);/q;+1/p-1/t10-,11?;/m0./s1.
What are the key properties of potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate?
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate has a molecular weight of 345.38 g/mol, XLogP of -0.86, 6 rotatable bonds, 1 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-phenylethyl)amino]pentanoate is sourced from PubChem (CID 69351071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).