3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid

C13H14F3NO3 — CID 79796402

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid
SMILESCc1ccccc1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-8-5-3-4-6-9(8)7-10(18)17-12(2,11(19)20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHQPQNNXDUCGRRR-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.06
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid (PubChem CID 79796402) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid
PubChem CID79796402
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid
SMILESCc1ccccc1CC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-8-5-3-4-6-9(8)7-10(18)17-12(2,11(19)20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHQPQNNXDUCGRRR-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51072880
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
2-methyl-2-[(2-methylphenyl)methylamino]propanoic acid
CID 18980609
(2R)-3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)acetyl]amino]-2-methylpropanamide
CID 99777935
2-(2-methylphenyl)acetic acid
CID 67440217
N-(2-hydroxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
CID 65109576
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)acetamide
CID 104858311
3,3,3-trifluoro-2-[(2-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 79790952
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
3,3,3-trifluoro-2-methyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]propanoic acid
CID 79791861
[2-(tert-butylamino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489138
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid (CID 79796402) is 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid is Cc1ccccc1CC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid?
The InChIKey is HQPQNNXDUCGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8-5-3-4-6-9(8)7-10(18)17-12(2,11(19)20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 79796402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).