O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine

C20H19F6N3O2 — CID 76565790

About O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine

O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine (PubChem CID 76565790) has the molecular formula C20H19F6N3O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine.

Molecular Properties

• Compound Name: O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
• PubChem CID: 76565790
• Molecular Formula: C20H19F6N3O2
• Molecular Weight: 447.38 g/mol
• Exact Mass: 447.14
• IUPAC Name: O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
• SMILES: NOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C20H19F6N3O2/c21-19(22,23)11-1-5-16(17(7-11)31-27)30-15-8-13-3-4-14(9-15)29(13)18-6-2-12(10-28-18)20(24,25)26/h1-2,5-7,10,13-15H,3-4,8-9,27H2
• InChIKey: SSCMHDOHDDMFHP-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.38
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine?

The IUPAC name of O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine (CID 76565790) is O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine.

What is the SMILES notation for O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine?

The canonical SMILES for O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine is NOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1.

What is the InChIKey of O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine?

The InChIKey is SSCMHDOHDDMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O2/c21-19(22,23)11-1-5-16(17(7-11)31-27)30-15-8-13-3-4-14(9-15)29(13)18-6-2-12(10-28-18)20(24,25)26/h1-2,5-7,10,13-15H,3-4,8-9,27H2.

What are the key properties of O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine?

O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine has a molecular weight of 447.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine is sourced from PubChem (CID 76565790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).