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863868-28-4 molecular structure
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2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

ChemBase ID: 291546
Molecular Formular: C14H15BF3NO2
Molecular Mass: 297.0806096
Monoisotopic Mass: 297.11479379
SMILES and InChIs

SMILES:
N#Cc1ccc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
N#Cc1ccc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
InChI:
InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-7-10(14(16,17)18)6-5-9(11)8-19/h5-7H,1-4H3
InChIKey:
IUMGFEGPPUQZBJ-UHFFFAOYSA-N

Cite this record

CBID:291546 http://www.chembase.cn/molecule-291546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
CAS Number
863868-28-4
MDL Number
MFCD12407221
PubChem SID
180677077
PubChem CID
56973107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231479 Please log in.
Data Source Data ID
PubChem 56973107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5982  LogD (pH = 7.4) 4.5982 
Log P 4.5982  Molar Refractivity 67.4084 cm3
Polarizability 26.91675 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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