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

C16H13BF2N2 — CID 102150782

IUPAC2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C16H13BF2N2/c1-12-6-8-13(9-7-12)16-14-4-2-10-20(14)17(18,19)21-11-3-5-15(16)21/h2-11H,1H3
InChIKeyCHXAFNCSCKQWAN-UHFFFAOYSA-N
MW282.10 g/mol
LogP3.45
Rot. Bonds1

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

2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102150782) has the molecular formula C16H13BF2N2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102150782
Molecular FormulaC16H13BF2N2
Molecular Weight282.10 g/mol
Exact Mass282.11
IUPAC Name2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C16H13BF2N2/c1-12-6-8-13(9-7-12)16-14-4-2-10-20(14)17(18,19)21-11-3-5-15(16)21/h2-11H,1H3
InChIKeyCHXAFNCSCKQWAN-UHFFFAOYSA-N
XLogP3.45
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102150782) is 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is Cc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1.
What is the InChIKey of 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is CHXAFNCSCKQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BF2N2/c1-12-6-8-13(9-7-12)16-14-4-2-10-20(14)17(18,19)21-11-3-5-15(16)21/h2-11H,1H3.
What are the key properties of 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 282.10 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102150782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).