Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate

C₉H₁₇F₃N₂O₂ — CID 63053351

About Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate

Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 63053351) has the molecular formula C₉H₁₇F₃N₂O₂ and a molecular weight of 242.24 g/mol. Its IUPAC name is ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

• Compound Name: Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
• PubChem CID: 63053351
• Molecular Formula: C₉H₁₇F₃N₂O₂
• Molecular Weight: 242.24 g/mol
• Exact Mass: 242.12
• IUPAC Name: ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
• SMILES: CCOC(=O)C(N)CCN(C)CC(F)(F)F
• InChI: InChI=1S/C9H17F3N2O2/c1-3-16-8(15)7(13)4-5-14(2)6-9(10,11)12/h7H,3-6,13H2,1-2H3
• InChIKey: GEBCWCATWZPKFI-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.24
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?

The IUPAC name of Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate (CID 63053351) is ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate.

What is the SMILES notation for Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?

The canonical SMILES for Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate is CCOC(=O)C(N)CCN(C)CC(F)(F)F.

What is the InChIKey of Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?

The InChIKey is GEBCWCATWZPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-3-16-8(15)7(13)4-5-14(2)6-9(10,11)12/h7H,3-6,13H2,1-2H3.

What are the key properties of Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?

Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 242.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 63053351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63053351 — identifiers, structure, computed properties (public domain)

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