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

C11H17F3N2O2 — CID 114489930

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

2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489930) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• PubChem CID: 114489930
• Molecular Formula: C11H17F3N2O2
• Molecular Weight: 266.26 g/mol
• Exact Mass: 266.12
• IUPAC Name: 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
• SMILES: COCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
• InChI: InChI=1S/C11H17F3N2O2/c1-18-7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3
• InChIKey: QVWFUNMLLLSCSN-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.26
LogP ≤ 5	1.07
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 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?

The IUPAC name of 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489930) is 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

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

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

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

The InChIKey is QVWFUNMLLLSCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-18-7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3.

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

2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 266.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methoxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).