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

C19H15BF2N2O2 — CID 139168210

IUPAC2,2-difluoro-8-methoxy-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCOc1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C19H15BF2N2O2/c1-25-17-12-16-18(14-8-4-2-5-9-14)19(15-10-6-3-7-11-15)26-20(21,22)24(16)13-23-17/h2-13H,1H3
InChIKeyLKTXBQVCMIIPRG-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.55
Rot. Bonds3

About 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

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 (PubChem CID 139168210) has the molecular formula C19H15BF2N2O2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-difluoro-8-methoxy-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID139168210
Molecular FormulaC19H15BF2N2O2
Molecular Weight352.15 g/mol
Exact Mass352.12
IUPAC Name2,2-difluoro-8-methoxy-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCOc1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C19H15BF2N2O2/c1-25-17-12-16-18(14-8-4-2-5-9-14)19(15-10-6-3-7-11-15)26-20(21,22)24(16)13-23-17/h2-13H,1H3
InChIKeyLKTXBQVCMIIPRG-UHFFFAOYSA-N
XLogP3.55
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.55
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'}

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Related Compounds

4-Methoxyquinazoline
CID 27831
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968
N-[(2-methoxyphenyl)methyl]-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233293
N-benzyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3233943
6-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3235320
N-benzyl-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 3235349
6-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3235546
N-(4-fluorobenzyl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 15987740
[4-(3-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl](2-phenylethyl)amine
CID 15987741
2,4-Dimethoxy-6-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]pyrimidine
CID 90681088
5,6-Diphenyl-4-pyrimidinyl methyl ether
CID 824774
4-Phenoxy-6-phenylpyrimidine
CID 824763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2[n+](cn1)[B-](F)(F)OC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LKTXBQVCMIIPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BF2N2O2/c1-25-17-12-16-18(14-8-4-2-5-9-14)19(15-10-6-3-7-11-15)26-20(21,22)24(16)13-23-17/h2-13H,1H3.
What are the key properties of 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?
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 has a molecular weight of 352.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139168210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).