3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid

C12H13F3N2O3 — CID 60986639

IUPAC3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C12H13F3N2O3/c1-17(5-4-10(18)19)9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,18,19)
InChIKeyRGXBPPPWLWXDSU-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.72
Rot. Bonds5

About 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid

3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 60986639) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID60986639
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C12H13F3N2O3/c1-17(5-4-10(18)19)9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,18,19)
InChIKeyRGXBPPPWLWXDSU-UHFFFAOYSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
CID 114890015
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
N'-hydroxy-2-[methyl(pentyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43294939
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779
2-N-methyl-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70098702
2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834

Frequently Asked Questions

What is the IUPAC name of 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid (CID 60986639) is 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid is CN(CCC(=O)O)c1ccc(C(F)(F)F)cc1C(N)=O.
What is the InChIKey of 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is RGXBPPPWLWXDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-17(5-4-10(18)19)9-3-2-7(12(13,14)15)6-8(9)11(16)20/h2-3,6H,4-5H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid?
3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carbamoyl-N-methyl-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 60986639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).