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

C11H11F3N2O4 — CID 60987310

IUPAC3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4/c1-15(5-4-10(17)18)8-3-2-7(11(12,13)14)6-9(8)16(19)20/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyLPAUSQMOSFJPQM-UHFFFAOYSA-N
MW292.21 g/mol
LogP2.52
Rot. Bonds5

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

3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 60987310) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID60987310
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O4/c1-15(5-4-10(17)18)8-3-2-7(11(12,13)14)6-9(8)16(19)20/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyLPAUSQMOSFJPQM-UHFFFAOYSA-N
XLogP2.52
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid (CID 60987310) is 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid is CN(CCC(=O)O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is LPAUSQMOSFJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c1-15(5-4-10(17)18)8-3-2-7(11(12,13)14)6-9(8)16(19)20/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 292.21 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 60987310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).