3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid

C12H13F2NO3 — CID 119237323

IUPAC3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-8(10(16)17)7-15-11(18)12(13,14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyXJGZBJOHOQFTDN-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.62
Rot. Bonds5

About 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid

3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid (PubChem CID 119237323) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
PubChem CID119237323
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-8(10(16)17)7-15-11(18)12(13,14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyXJGZBJOHOQFTDN-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-(2-methylpropyl)-2-phenylacetamide
CID 134954879
3-[(2-ethyl-2-phenylbutanoyl)amino]-2-methylpropanoic acid
CID 119237596
3-[(2-methoxy-2-phenylpropanoyl)amino]-2-methylpropanoic acid
CID 119237712
N-(3-aminobutyl)-2,2-difluoro-2-phenylacetamide
CID 119496872
2,2-difluoro-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-phenylacetamide
CID 75421066
N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2,2-difluoro-2-phenylacetamide
CID 97213356
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
N-butan-2-yl-2,2-difluoro-2-phenylacetamide
CID 164554338
(2R)-2-[(2,2-difluoro-2-phenylacetyl)amino]-3-methylbutanoic acid
CID 119369647
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
2-methyl-3-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]propanoic acid
CID 119237236
N-[2-(2,6-diamino-4-pyridinyl)-2-phenylethyl]-2,2-difluoro-2-phenylacetamide
CID 130431732

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid (CID 119237323) is 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid is CC(CNC(=O)C(F)(F)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid?
The InChIKey is XJGZBJOHOQFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-8(10(16)17)7-15-11(18)12(13,14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid?
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).