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

C12H13F3N2O4 — CID 3374818

IUPAC3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21/h3-6,10,16H,1-2H3,(H,18,19)
InChIKeyYKANMRVNHVYATD-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.13
Rot. Bonds5

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

3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 3374818) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID3374818
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21/h3-6,10,16H,1-2H3,(H,18,19)
InChIKeyYKANMRVNHVYATD-UHFFFAOYSA-N
XLogP3.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid (CID 3374818) is 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is CC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is YKANMRVNHVYATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21/h3-6,10,16H,1-2H3,(H,18,19).
What are the key properties of 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid?
3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 306.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 3374818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).