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)phenol

C15H11BF2N2O — CID 11243075

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)phenol
SMILESOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C15H11BF2N2O/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(21)8-6-11/h1-10,21H
InChIKeyXVWJBNOWVCXGRW-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.84
Rot. Bonds1

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)phenol

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)phenol (PubChem CID 11243075) has the molecular formula C15H11BF2N2O and a molecular weight of 284.07 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)phenol.

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)phenol
PubChem CID11243075
Molecular FormulaC15H11BF2N2O
Molecular Weight284.07 g/mol
Exact Mass284.09
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)phenol
SMILESOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C15H11BF2N2O/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(21)8-6-11/h1-10,21H
InChIKeyXVWJBNOWVCXGRW-UHFFFAOYSA-N
XLogP2.84
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 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)phenol?
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)phenol (CID 11243075) 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)phenol.
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)phenol?
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)phenol is Oc1ccc(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)phenol?
The InChIKey is XVWJBNOWVCXGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF2N2O/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(21)8-6-11/h1-10,21H.
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)phenol?
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)phenol has a molecular weight of 284.07 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 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)phenol is sourced from PubChem (CID 11243075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).