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

C15H10BBrF2N2 — CID 56931348

IUPAC5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cc(Br)cc2C(c2ccccc2)=C2C=CC=[N+]21
InChIInChI=1S/C15H10BBrF2N2/c17-12-9-14-15(11-5-2-1-3-6-11)13-7-4-8-20(13)16(18,19)21(14)10-12/h1-10H
InChIKeyDUVMWNGESVDIAQ-UHFFFAOYSA-N
MW346.97 g/mol
LogP3.90
Rot. Bonds1

About 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 56931348) has the molecular formula C15H10BBrF2N2 and a molecular weight of 346.97 g/mol. Its IUPAC name is 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID56931348
Molecular FormulaC15H10BBrF2N2
Molecular Weight346.97 g/mol
Exact Mass346.01
IUPAC Name5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cc(Br)cc2C(c2ccccc2)=C2C=CC=[N+]21
InChIInChI=1S/C15H10BBrF2N2/c17-12-9-14-15(11-5-2-1-3-6-11)13-7-4-8-20(13)16(18,19)21(14)10-12/h1-10H
InChIKeyDUVMWNGESVDIAQ-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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Related Compounds

Brompheniramine
CID 6834
Dexbrompheniramine
CID 16960
2-(4-Bromophenyl)-5-pentylpyridine
CID 3092175
2-(4-Bromophenyl)-5-butylpyridine
CID 3126214
1-[1-(3-Bromophenyl)vinyl]pyridinium
CID 13498907
1-[1-(4-Bromophenyl)vinyl]pyridinium
CID 13498908
(-)-Brompheniramine
CID 6328079
2-(4-Bromophenyl)pyridine
CID 1515237
3-Bromo-4-phenylpyridine
CID 2762928
2-(3-Bromophenyl)pyridine
CID 11115506
2-(2-Bromophenyl)pyridine
CID 13223929
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 56931348) is 5-bromo-2,2-difluoro-8-phenyl-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 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2cc(Br)cc2C(c2ccccc2)=C2C=CC=[N+]21.
What is the InChIKey of 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is DUVMWNGESVDIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BBrF2N2/c17-12-9-14-15(11-5-2-1-3-6-11)13-7-4-8-20(13)16(18,19)21(14)10-12/h1-10H.
What are the key properties of 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5-bromo-2,2-difluoro-8-phenyl-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 5-bromo-2,2-difluoro-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 56931348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).