4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

C₁₂H₁₅F₃N₄O₂ — CID 133343060

About 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine

4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 133343060) has the molecular formula C₁₂H₁₅F₃N₄O₂ and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
• PubChem CID: 133343060
• Molecular Formula: C₁₂H₁₅F₃N₄O₂
• Molecular Weight: 304.27 g/mol
• Exact Mass: 304.11
• IUPAC Name: 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
• SMILES: Cc1cc(NC2CCN(CC(F)(F)F)C2)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C12H15F3N4O2/c1-8-4-11(16-5-10(8)19(20)21)17-9-2-3-18(6-9)7-12(13,14)15/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
• InChIKey: SYTIBYMSCQXROB-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 71.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.27
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
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 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?

The IUPAC name of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine (CID 133343060) is 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine.

What is the SMILES notation for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?

The canonical SMILES for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is Cc1cc(NC2CCN(CC(F)(F)F)C2)ncc1[N+](=O)[O-].

What is the InChIKey of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?

The InChIKey is SYTIBYMSCQXROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-8-4-11(16-5-10(8)19(20)21)17-9-2-3-18(6-9)7-12(13,14)15/h4-5,9H,2-3,6-7H2,1H3,(H,16,17).

What are the key properties of 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine?

4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 304.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 133343060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133343060 — identifiers, structure, computed properties (public domain)

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