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741709-67-1 molecular structure
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2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

ChemBase ID: 288025
Molecular Formular: C12H14BClF3NO2
Molecular Mass: 307.5042696
Monoisotopic Mass: 307.07582143
SMILES and InChIs

SMILES:
FC(c1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl)(F)F
Canonical SMILES:
Clc1ncc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H14BClF3NO2/c1-10(2)11(3,4)20-13(19-10)7-5-8(12(15,16)17)9(14)18-6-7/h5-6H,1-4H3
InChIKey:
DHNHWFXDOLYRBO-UHFFFAOYSA-N

Cite this record

CBID:288025 http://www.chembase.cn/molecule-288025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
IUPAC Traditional name
2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
Synonyms
2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
CAS Number
741709-67-1
MDL Number
MFCD12923433
PubChem SID
180673556
PubChem CID
70700256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD164771 Please log in.
Data Source Data ID
PubChem 70700256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3599997  LogD (pH = 7.4) 4.36 
Log P 4.36  Molar Refractivity 65.396 cm3
Polarizability 26.277992 Å3 Polar Surface Area 31.35 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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