8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C12H8BClF2N2O — CID 71812551

IUPAC8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cc(Cl)nc[n+]21
InChIInChI=1S/C12H8BClF2N2O/c14-12-7-10-6-11(9-4-2-1-3-5-9)19-13(15,16)18(10)8-17-12/h1-8H
InChIKeyJKTGLCUTNJOCNG-UHFFFAOYSA-N
MW280.47 g/mol
LogP2.77
Rot. Bonds1

About 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 71812551) has the molecular formula C12H8BClF2N2O and a molecular weight of 280.47 g/mol. Its IUPAC name is 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID71812551
Molecular FormulaC12H8BClF2N2O
Molecular Weight280.47 g/mol
Exact Mass280.04
IUPAC Name8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESF[B-]1(F)OC(c2ccccc2)=Cc2cc(Cl)nc[n+]21
InChIInChI=1S/C12H8BClF2N2O/c14-12-7-10-6-11(9-4-2-1-3-5-9)19-13(15,16)18(10)8-17-12/h1-8H
InChIKeyJKTGLCUTNJOCNG-UHFFFAOYSA-N
XLogP2.77
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene with MolForge

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Launch Full Analysis

Related Compounds

8-Chloro-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812552
4-(8-chloro-2,2-difluoro-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
CID 71812553
4,4,14,14-Tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
CID 71812554
pyrimidine_mono_CF3_BPh2
CID 139165580
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
2,2-difluoro-N,N-dimethyl-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168211
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_CN_BPh2
CID 139165581
pyrimidine_mono_NMe2_BPh2
CID 139165583
[(Z)-2-(6-chloropyrimidin-4-yl)-1-phenylethenoxy]-difluoroborane
CID 102231724
[(Z)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
CID 102231725
[(Z)-2-(6-chloropyrimidin-4-yl)-1-[4-(trifluoromethyl)phenyl]ethenoxy]-difluoroborane
CID 102231726

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 71812551) is 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is F[B-]1(F)OC(c2ccccc2)=Cc2cc(Cl)nc[n+]21.
What is the InChIKey of 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is JKTGLCUTNJOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BClF2N2O/c14-12-7-10-6-11(9-4-2-1-3-5-9)19-13(15,16)18(10)8-17-12/h1-8H.
What are the key properties of 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 280.47 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 71812551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).