methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate

C11H11BF2N2O2 — CID 89317517

IUPACmethyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate
SMILESC=B/N=N/[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C11H11BF2N2O2/c1-12-16-15-10(11(17)18-2)5-7-3-8(13)6-9(14)4-7/h3-4,6,10H,1,5H2,2H3/b16-15+/t10-/m0/s1
InChIKeyCVKWMHKVQLEOBL-OGNJIVFWSA-N
MW252.03 g/mol
LogP1.55
Rot. Bonds5

About methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate

methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate (PubChem CID 89317517) has the molecular formula C11H11BF2N2O2 and a molecular weight of 252.03 g/mol. Its IUPAC name is methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate
PubChem CID89317517
Molecular FormulaC11H11BF2N2O2
Molecular Weight252.03 g/mol
Exact Mass252.09
IUPAC Namemethyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate
SMILESC=B/N=N/[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C11H11BF2N2O2/c1-12-16-15-10(11(17)18-2)5-7-3-8(13)6-9(14)4-7/h3-4,6,10H,1,5H2,2H3/b16-15+/t10-/m0/s1
InChIKeyCVKWMHKVQLEOBL-OGNJIVFWSA-N
XLogP1.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.03
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate?
The IUPAC name of methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate (CID 89317517) is methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate.
What is the SMILES notation for methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate?
The canonical SMILES for methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate is C=B/N=N/[C@@H](Cc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate?
The InChIKey is CVKWMHKVQLEOBL-OGNJIVFWSA-N. The full InChI is InChI=1S/C11H11BF2N2O2/c1-12-16-15-10(11(17)18-2)5-7-3-8(13)6-9(14)4-7/h3-4,6,10H,1,5H2,2H3/b16-15+/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate?
methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate has a molecular weight of 252.03 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,5-difluorophenyl)-2-(methylideneboranyldiazenyl)propanoate is sourced from PubChem (CID 89317517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).