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

C6H8F3NO3 — CID 61000945

IUPAC3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyGYRXXUXVEBEQKV-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.48
Rot. Bonds3

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

3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 61000945) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID61000945
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12)
InChIKeyGYRXXUXVEBEQKV-UHFFFAOYSA-N
XLogP0.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-methylacetamido)propanoic acid
CID 541580
3-(Diacetylamino)propanoic acid
CID 13408783
1-(2,2,2-Trifluoroacetyl)-3-azetidinecarboxylic acid
CID 21076132
3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid
CID 16217701
3-(Dimethylamino)-2,2-difluoropropanoic acid hydrochloride
CID 155821089
Methyl 3-(2,2,2-Trifluoro-N-methylacetamido)propanoate
CID 61587355
3-[Methyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 60892343
3-(Dimethylamino)-2,2-difluoropropanoic acid
CID 84649708
3-[Methylsulfanyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 88796407
2,2-Dimethyl-3-(trifluoroacetamido)propanoic acid
CID 115427268
N,N-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 130237605
3-[Carbonofluoridoyl(methyl)amino]propanoic acid
CID 130266766

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 61000945) is 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is GYRXXUXVEBEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-10(3-2-4(11)12)5(13)6(7,8)9/h2-3H2,1H3,(H,11,12).
What are the key properties of 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 61000945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).