1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid

C₁₂H₁₉F₃N₂O₃ — CID 79261183

About 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 79261183) has the molecular formula C₁₂H₁₉F₃N₂O₃ and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
• PubChem CID: 79261183
• Molecular Formula: C₁₂H₁₉F₃N₂O₃
• Molecular Weight: 296.29 g/mol
• Exact Mass: 296.13
• IUPAC Name: 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid
• SMILES: O=C(CNCC(F)(F)F)NC1(C(=O)O)CCCCCC1
• InChI: InChI=1S/C12H19F3N2O3/c13-12(14,15)8-16-7-9(18)17-11(10(19)20)5-3-1-2-4-6-11/h16H,1-8H2,(H,17,18)(H,19,20)
• InChIKey: DFKSZLCQYUXPIF-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.29
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?

The IUPAC name of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid (CID 79261183) is 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?

The canonical SMILES for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(CNCC(F)(F)F)NC1(C(=O)O)CCCCCC1.

What is the InChIKey of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?

The InChIKey is DFKSZLCQYUXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-16-7-9(18)17-11(10(19)20)5-3-1-2-4-6-11/h16H,1-8H2,(H,17,18)(H,19,20).

What are the key properties of 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid?

1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79261183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79261183 — identifiers, structure, computed properties (public domain)

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