4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline

C30H30B2F4N4O2 — CID 139203180

IUPAC4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.CN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1
InChIInChI=1S/2C15H15BF2N2O/c2*1-19(2)13-8-6-12(7-9-13)15-11-14-5-3-4-10-20(14)16(17,18)21-15/h2*3-11H,1-2H3
InChIKeyWAMDJKMKAJAQCB-UHFFFAOYSA-N
MW576.21 g/mol
LogP5.58
Rot. Bonds4

About 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline

4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline (PubChem CID 139203180) has the molecular formula C30H30B2F4N4O2 and a molecular weight of 576.21 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
PubChem CID139203180
Molecular FormulaC30H30B2F4N4O2
Molecular Weight576.21 g/mol
Exact Mass576.25
IUPAC Name4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.CN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1
InChIInChI=1S/2C15H15BF2N2O/c2*1-19(2)13-8-6-12(7-9-13)15-11-14-5-3-4-10-20(14)16(17,18)21-15/h2*3-11H,1-2H3
InChIKeyWAMDJKMKAJAQCB-UHFFFAOYSA-N
XLogP5.58
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline with MolForge

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Related Compounds

2,2-difluoro-4-(4-methoxyphenyl)-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139203178
14,14-difluoro-12-phenyl-13-oxa-8-aza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,8,11-hexaene
CID 139185842
4-(3-fluorophenyl)-N,N-dimethylaniline
CID 54450896
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
4-[3-[4-(dimethylamino)phenyl]-2-benzofuran-1-yl]-N,N-dimethylaniline
CID 102498610
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;toluene
CID 70469901
N,N-dimethylaniline
CID 70392672
bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
CID 159937549
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydrofluoride
CID 160775229
N,N-dimethylaniline;hydron
CID 174471199
N,N-dimethylaniline;nickel
CID 158294400

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline (CID 139203180) is 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.CN(C)c1ccc(C2=Cc3cccc[n+]3[B-](F)(F)O2)cc1.
What is the InChIKey of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
The InChIKey is WAMDJKMKAJAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15BF2N2O/c2*1-19(2)13-8-6-12(7-9-13)15-11-14-5-3-4-10-20(14)16(17,18)21-15/h2*3-11H,1-2H3.
What are the key properties of 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline?
4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline has a molecular weight of 576.21 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-oxa-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-4-yl)-N,N-dimethylaniline is sourced from PubChem (CID 139203180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).