8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane

C13H13BrF3N3O4 — CID 176905681

IUPAC8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(Br)c(N2CCC3(CC2)OCCO3)nc1C(F)(F)F
InChIInChI=1S/C13H13BrF3N3O4/c14-8-7-9(20(21)22)10(13(15,16)17)18-11(8)19-3-1-12(2-4-19)23-5-6-24-12/h7H,1-6H2
InChIKeyUTPBIJBVJFXGOX-UHFFFAOYSA-N
MW412.16 g/mol
LogP3.11
Rot. Bonds2

About 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 176905681) has the molecular formula C13H13BrF3N3O4 and a molecular weight of 412.16 g/mol. Its IUPAC name is 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID176905681
Molecular FormulaC13H13BrF3N3O4
Molecular Weight412.16 g/mol
Exact Mass411.00
IUPAC Name8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(Br)c(N2CCC3(CC2)OCCO3)nc1C(F)(F)F
InChIInChI=1S/C13H13BrF3N3O4/c14-8-7-9(20(21)22)10(13(15,16)17)18-11(8)19-3-1-12(2-4-19)23-5-6-24-12/h7H,1-6H2
InChIKeyUTPBIJBVJFXGOX-UHFFFAOYSA-N
XLogP3.11
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 176905681) is 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1cc(Br)c(N2CCC3(CC2)OCCO3)nc1C(F)(F)F.
What is the InChIKey of 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is UTPBIJBVJFXGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O4/c14-8-7-9(20(21)22)10(13(15,16)17)18-11(8)19-3-1-12(2-4-19)23-5-6-24-12/h7H,1-6H2.
What are the key properties of 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 412.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-bromo-5-nitro-6-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 176905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).