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

C12H13F3N2O4 — CID 62818914

IUPAC2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,10(18)19)16(3)8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6H,1-3H3,(H,18,19)
InChIKeyYLPMOUDJJZDDIL-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.91
Rot. Bonds4

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

2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 62818914) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID62818914
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
SMILESCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,10(18)19)16(3)8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6H,1-3H3,(H,18,19)
InChIKeyYLPMOUDJJZDDIL-UHFFFAOYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.91
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

2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66110061
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N-(4-fluorophenyl)-2-nitro-N-[2-nitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)aniline
CID 142770944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid (CID 62818914) is 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid is CN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is YLPMOUDJJZDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,10(18)19)16(3)8-5-4-7(12(13,14)15)6-9(8)17(20)21/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid?
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 306.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 62818914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).