[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

C16H19BF3N3O — CID 158944746

IUPAC[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2
InChIInChI=1S/C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2,17H3
InChIKeyZNAITVBNZHBNTP-UHFFFAOYSA-N
MW337.15 g/mol
LogP1.71
Rot. Bonds

About [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide

[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (PubChem CID 158944746) has the molecular formula C16H19BF3N3O and a molecular weight of 337.15 g/mol. Its IUPAC name is [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.

Molecular Properties

Compound Name[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
PubChem CID158944746
Molecular FormulaC16H19BF3N3O
Molecular Weight337.15 g/mol
Exact Mass337.16
IUPAC Name[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2
InChIInChI=1S/C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2,17H3
InChIKeyZNAITVBNZHBNTP-UHFFFAOYSA-N
XLogP1.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320401
(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320430
(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320526
(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320543
(3R)-spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327774
(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327805
(3R)-5'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327812
(3R)-7'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 145967982
(3R)-6'-chlorospiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 145978573
(3S)-spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320376
(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320442
(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121327800

Frequently Asked Questions

What is the IUPAC name of [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The IUPAC name of [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide (CID 158944746) is [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide.
What is the SMILES notation for [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The canonical SMILES for [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is [BH3-][N+]12CCC(CC1)C1(Cn3c(nc4ccc(C(F)(F)F)cc43)O1)C2.
What is the InChIKey of [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
The InChIKey is ZNAITVBNZHBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-7-11(16(18,19)20)1-2-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2,17H3.
What are the key properties of [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide?
[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide has a molecular weight of 337.15 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide is sourced from PubChem (CID 158944746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).