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

C20H19F6N3O2 — CID 76565790

IUPACO-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
SMILESNOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=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
InChIKeySSCMHDOHDDMFHP-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.95
Rot. Bonds4

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 NameO-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
PubChem CID76565790
Molecular FormulaC20H19F6N3O2
Molecular Weight447.38 g/mol
Exact Mass447.14
IUPAC NameO-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
SMILESNOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=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
InChIKeySSCMHDOHDDMFHP-UHFFFAOYSA-N
XLogP4.95
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).