Home > Compound List > Compound details
1225069-85-1 molecular structure
click picture or here to close

N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide

ChemBase ID: 71351
Molecular Formular: C20H21BF3NO3
Molecular Mass: 391.1918496
Monoisotopic Mass: 391.1566586
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-9-6-10-16(12-15)25-17(26)13-7-5-8-14(11-13)20(22,23)24/h5-12H,1-4H3,(H,25,26)
InChIKey:
IUZSQEGKYZLEDM-UHFFFAOYSA-N

Cite this record

CBID:71351 http://www.chembase.cn/molecule-71351.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide
IUPAC Traditional name
N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide
Synonyms
3-3-(Trifluoromethyl)benzoylaminobenzene-boronic acid pinacol ester
3-3-(Trifluoromethyl)benzoylaminobenzene boronic acid pinacol ester
3-[3-(Trifluoromethyl)benzoylamino]benzene boronic acid pinacol ester
5-[3-(三氟甲基)苯甲酰胺]苯硼酸频哪酯
CAS Number
1225069-85-1
MDL Number
MFCD11844801
PubChem SID
162036941
PubChem CID
45588193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.764341  H Acceptors
H Donor LogD (pH = 5.5) 5.8391 
LogD (pH = 7.4) 5.839098  Log P 5.8391 
Molar Refractivity 97.2203 cm3 Polarizability 37.61622 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle