Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate

C₁₄H₁₇F₃N₂O₄ — CID 140992094

About Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate

Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate (PubChem CID 140992094) has the molecular formula C₁₄H₁₇F₃N₂O₄ and a molecular weight of 334.29 g/mol. Its IUPAC name is tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate.

Molecular Properties

• Compound Name: Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
• PubChem CID: 140992094
• Molecular Formula: C₁₄H₁₇F₃N₂O₄
• Molecular Weight: 334.29 g/mol
• Exact Mass: 334.11
• IUPAC Name: tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1CNCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)11-5-4-10(19(21)22)6-9(11)7-18-8-14(15,16)17/h4-6,18H,7-8H2,1-3H3
• InChIKey: LBWYWURXULTCJO-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.29
LogP ≤ 5	3.20
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 Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?

The IUPAC name of Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate (CID 140992094) is tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate.

What is the SMILES notation for Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?

The canonical SMILES for Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate is CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1CNCC(F)(F)F.

What is the InChIKey of Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?

The InChIKey is LBWYWURXULTCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)11-5-4-10(19(21)22)6-9(11)7-18-8-14(15,16)17/h4-6,18H,7-8H2,1-3H3.

What are the key properties of Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?

Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate has a molecular weight of 334.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate is sourced from PubChem (CID 140992094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140992094 — identifiers, structure, computed properties (public domain)

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