2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid

C₁₁H₁₂ClF₃N₂O₂ — CID 54941931

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (PubChem CID 54941931) has the molecular formula C₁₁H₁₂ClF₃N₂O₂ and a molecular weight of 296.68 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
• PubChem CID: 54941931
• Molecular Formula: C₁₁H₁₂ClF₃N₂O₂
• Molecular Weight: 296.68 g/mol
• Exact Mass: 296.05
• IUPAC Name: 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O
• InChI: InChI=1S/C11H12ClF3N2O2/c1-5(2)8(10(18)19)17-9-7(12)3-6(4-16-9)11(13,14)15/h3-5,8H,1-2H3,(H,16,17)(H,18,19)
• InChIKey: HYQNNBPIGJJIBO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.68
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid (CID 54941931) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is CC(C)C(Nc1ncc(C(F)(F)F)cc1Cl)C(=O)O.

What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?

The InChIKey is HYQNNBPIGJJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-5(2)8(10(18)19)17-9-7(12)3-6(4-16-9)11(13,14)15/h3-5,8H,1-2H3,(H,16,17)(H,18,19).

What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid?

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid has a molecular weight of 296.68 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 54941931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54941931 — identifiers, structure, computed properties (public domain)

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