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

C20H18BF2N3O — CID 139168211

IUPAC2,2-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
SMILESCN(C)c1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C20H18BF2N3O/c1-25(2)18-13-17-19(15-9-5-3-6-10-15)20(16-11-7-4-8-12-16)27-21(22,23)26(17)14-24-18/h3-14H,1-2H3
InChIKeyFHHNOELVCAUSBK-UHFFFAOYSA-N
MW365.19 g/mol
LogP3.60
Rot. Bonds3

About 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

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 (PubChem CID 139168211) has the molecular formula C20H18BF2N3O and a molecular weight of 365.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID139168211
Molecular FormulaC20H18BF2N3O
Molecular Weight365.19 g/mol
Exact Mass365.15
IUPAC Name2,2-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
SMILESCN(C)c1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C20H18BF2N3O/c1-25(2)18-13-17-19(15-9-5-3-6-10-15)20(16-11-7-4-8-12-16)27-21(22,23)26(17)14-24-18/h3-14H,1-2H3
InChIKeyFHHNOELVCAUSBK-UHFFFAOYSA-N
XLogP3.60
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(Z)-2-(6-phenethylpyrimidin-4-yl)-1-phenyl-ethenol
CID 135480613
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
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
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-8-methoxy-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168210
2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168212
(Z)-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
CID 142196853
(Z)-[3-[2-(benzylamino)pyrimidin-4-yl]-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
CID 142196861
(Z)-[3-(2-anilinopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
CID 163686961
pyrimidine_mono_H_BPh2
CID 139165579
pyrimidine_mono_NMe2_BPh2
CID 139165583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is FHHNOELVCAUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BF2N3O/c1-25(2)18-13-17-19(15-9-5-3-6-10-15)20(16-11-7-4-8-12-16)27-21(22,23)26(17)14-24-18/h3-14H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 365.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139168211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).