3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C13H14F3NO3 — CID 167740736

IUPAC3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1ccc(CC(NC(=O)C(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C13H14F3NO3/c1-7-3-4-9(8(2)5-7)6-10(11(18)19)17-12(20)13(14,15)16/h3-5,10H,6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIJSPWUQUPFMNON-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.98
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 167740736) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID167740736
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCc1ccc(CC(NC(=O)C(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C13H14F3NO3/c1-7-3-4-9(8(2)5-7)6-10(11(18)19)17-12(20)13(14,15)16/h3-5,10H,6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyIJSPWUQUPFMNON-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(2,4-dimethylphenyl)-2-fluoropropanoic acid
CID 81357864
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 91390875
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
(2S)-3-(4-hydroxy-2-methylphenyl)-2-(prop-2-enoylamino)propanoic acid
CID 141246345
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167734734
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
4-(2,4-dimethylphenyl)-3-(dipropylamino)butanoic acid
CID 82352300

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 167740736) is 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is Cc1ccc(CC(NC(=O)C(F)(F)F)C(=O)O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is IJSPWUQUPFMNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7-3-4-9(8(2)5-7)6-10(11(18)19)17-12(20)13(14,15)16/h3-5,10H,6H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 167740736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).