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

C15H10BBrF2N2 — CID 23631055

IUPAC8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cccc2C(c2ccc(Br)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C15H10BBrF2N2/c17-12-7-5-11(6-8-12)15-13-3-1-9-20(13)16(18,19)21-10-2-4-14(15)21/h1-10H
InChIKeyWXPWZHAGVAEAKU-UHFFFAOYSA-N
MW346.97 g/mol
LogP3.90
Rot. Bonds1

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

8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 23631055) has the molecular formula C15H10BBrF2N2 and a molecular weight of 346.97 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID23631055
Molecular FormulaC15H10BBrF2N2
Molecular Weight346.97 g/mol
Exact Mass346.01
IUPAC Name8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cccc2C(c2ccc(Br)cc2)=C2C=CC=[N+]21
InChIInChI=1S/C15H10BBrF2N2/c17-12-7-5-11(6-8-12)15-13-3-1-9-20(13)16(18,19)21-10-2-4-14(15)21/h1-10H
InChIKeyWXPWZHAGVAEAKU-UHFFFAOYSA-N
XLogP3.90
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.97
LogP ≤ 53.90
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 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 23631055) is 8-(4-bromophenyl)-2,2-difluoro-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 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2cccc2C(c2ccc(Br)cc2)=C2C=CC=[N+]21.
What is the InChIKey of 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is WXPWZHAGVAEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BBrF2N2/c17-12-7-5-11(6-8-12)15-13-3-1-9-20(13)16(18,19)21-10-2-4-14(15)21/h1-10H.
What are the key properties of 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 346.97 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 23631055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).