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

C₁₂H₁₃F₃N₂O₅ — CID 126600468

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

(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid (PubChem CID 126600468) has the molecular formula C₁₂H₁₃F₃N₂O₅ and a molecular weight of 322.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
• PubChem CID: 126600468
• Molecular Formula: C₁₂H₁₃F₃N₂O₅
• Molecular Weight: 322.24 g/mol
• Exact Mass: 322.08
• IUPAC Name: (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
• SMILES: CC[C@](O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C12H13F3N2O5/c1-2-11(20,10(18)19)6-16-7-3-4-9(17(21)22)8(5-7)12(13,14)15/h3-5,16,20H,2,6H2,1H3,(H,18,19)/t11-/m0/s1
• InChIKey: UUMVTVMEGRSBHJ-NSHDSACASA-N
• XLogP: 2.25
• TPSA: 112.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.24
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?

The IUPAC name of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid (CID 126600468) is (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid.

What is the SMILES notation for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?

The canonical SMILES for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid is CC[C@](O)(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?

The InChIKey is UUMVTVMEGRSBHJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-2-11(20,10(18)19)6-16-7-3-4-9(17(21)22)8(5-7)12(13,14)15/h3-5,16,20H,2,6H2,1H3,(H,18,19)/t11-/m0/s1.

What are the key properties of (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid?

(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid has a molecular weight of 322.24 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid is sourced from PubChem (CID 126600468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126600468 — identifiers, structure, computed properties (public domain)

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