4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde

C16H11BF2N2O — CID 162664061

IUPAC4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde
SMILESO=Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C16H11BF2N2O/c18-17(19)20-9-1-3-14(20)16(15-4-2-10-21(15)17)13-7-5-12(11-22)6-8-13/h1-11H
InChIKeyXHGUJFRRZWFPER-UHFFFAOYSA-N
MW296.09 g/mol
LogP2.95
Rot. Bonds2

About 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde

4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde (PubChem CID 162664061) has the molecular formula C16H11BF2N2O and a molecular weight of 296.09 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde
PubChem CID162664061
Molecular FormulaC16H11BF2N2O
Molecular Weight296.09 g/mol
Exact Mass296.09
IUPAC Name4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde
SMILESO=Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C16H11BF2N2O/c18-17(19)20-9-1-3-14(20)16(15-4-2-10-21(15)17)13-7-5-12(11-22)6-8-13/h1-11H
InChIKeyXHGUJFRRZWFPER-UHFFFAOYSA-N
XLogP2.95
TPSA25.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde?
The IUPAC name of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde (CID 162664061) is 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde.
What is the SMILES notation for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde?
The canonical SMILES for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde is O=Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1.
What is the InChIKey of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde?
The InChIKey is XHGUJFRRZWFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BF2N2O/c18-17(19)20-9-1-3-14(20)16(15-4-2-10-21(15)17)13-7-5-12(11-22)6-8-13/h1-11H.
What are the key properties of 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde?
4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde has a molecular weight of 296.09 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzaldehyde is sourced from PubChem (CID 162664061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).