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1218790-79-4 molecular structure
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[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]boronic acid

ChemBase ID: 291286
Molecular Formular: C7H7BF3NO3
Molecular Mass: 220.9415896
Monoisotopic Mass: 221.04710815
SMILES and InChIs

SMILES:
FC(F)(F)COc1ncccc1B(O)O
Canonical SMILES:
OB(c1cccnc1OCC(F)(F)F)O
InChI:
InChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-5(8(13)14)2-1-3-12-6/h1-3,13-14H,4H2
InChIKey:
IEXZQXIMOMPBOM-UHFFFAOYSA-N

Cite this record

CBID:291286 http://www.chembase.cn/molecule-291286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]boronic acid
IUPAC Traditional name
2-(2,2,2-trifluoroethoxy)pyridin-3-ylboronic acid
Synonyms
(2-(2,2,2-Trifluoroethoxy)pyridin-3-yl)boronic acid
2-(2,2,2-TRIFLUOROETHOXY)PYRIDINE-3-BORONIC ACID
CAS Number
1218790-79-4
MDL Number
MFCD07374887
PubChem SID
180676817
PubChem CID
53216590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53216590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.052631  H Acceptors
H Donor LogD (pH = 5.5) 1.7475067 
LogD (pH = 7.4) 1.6619331  Log P 1.7488 
Molar Refractivity 40.6734 cm3 Polarizability 16.599901 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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