3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C₁₀H₁₅F₃N₂O₂ — CID 106113964

About 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 106113964) has the molecular formula C₁₀H₁₅F₃N₂O₂ and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 106113964
• Molecular Formula: C₁₀H₁₅F₃N₂O₂
• Molecular Weight: 252.24 g/mol
• Exact Mass: 252.11
• IUPAC Name: 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: COC(CN)C(=O)N1CC=C(C(F)(F)F)CC1
• InChI: InChI=1S/C10H15F3N2O2/c1-17-8(6-14)9(16)15-4-2-7(3-5-15)10(11,12)13/h2,8H,3-6,14H2,1H3
• InChIKey: JOACJWFVWAXOCF-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.24
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 106113964) is 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is COC(CN)C(=O)N1CC=C(C(F)(F)F)CC1.

What is the InChIKey of 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is JOACJWFVWAXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-17-8(6-14)9(16)15-4-2-7(3-5-15)10(11,12)13/h2,8H,3-6,14H2,1H3.

What are the key properties of 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 252.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 106113964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106113964 — identifiers, structure, computed properties (public domain)

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