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1036990-42-7 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

ChemBase ID: 804836
Molecular Formular: C12H15BF3NO2
Molecular Mass: 273.0592096
Monoisotopic Mass: 273.11479379
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1cc(ncc1)C(F)(F)F
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccnc(c1)C(F)(F)F
InChI:
InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16/h5-7H,1-4H3
InChIKey:
CUQOVOZIDNPNHO-UHFFFAOYSA-N

Cite this record

CBID:804836 http://www.chembase.cn/molecule-804836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
Synonyms
2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER
CAS Number
1036990-42-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22020 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22020 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8704  LogD (pH = 7.4) 3.8704 
Log P 3.8704  Molar Refractivity 59.1579 cm3
Polarizability 24.232248 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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