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MFCD22383952 molecular structure
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2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole

ChemBase ID: 71399
Molecular Formular: C13H7ClF3N3
Molecular Mass: 297.6629896
Monoisotopic Mass: 297.02805958
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)c1ncc(C(F)(F)F)cc1Cl
Canonical SMILES:
Clc1cc(cnc1c1nc2c([nH]1)cccc2)C(F)(F)F
InChI:
InChI=1S/C13H7ClF3N3/c14-8-5-7(13(15,16)17)6-18-11(8)12-19-9-3-1-2-4-10(9)20-12/h1-6H,(H,19,20)
InChIKey:
VUOIENCKNVPLDS-UHFFFAOYSA-N

Cite this record

CBID:71399 http://www.chembase.cn/molecule-71399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole
Synonyms
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-1,3-benzodiazole
MDL Number
MFCD22383952
PubChem SID
162036989
PubChem CID
71299224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.198588  H Acceptors
H Donor LogD (pH = 5.5) 3.9342022 
LogD (pH = 7.4) 3.9337382  Log P 3.9343452 
Molar Refractivity 78.3197 cm3 Polarizability 26.940683 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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