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1187385-67-6 molecular structure
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5-bromo-1-tert-butyl-6-fluoro-1H-1,3-benzodiazole

ChemBase ID: 291113
Molecular Formular: C11H12BrFN2
Molecular Mass: 271.1287832
Monoisotopic Mass: 270.01678861
SMILES and InChIs

SMILES:
Fc1c(Br)cc2c(n(C(C)(C)C)cn2)c1
Canonical SMILES:
Brc1cc2ncn(c2cc1F)C(C)(C)C
InChI:
InChI=1S/C11H12BrFN2/c1-11(2,3)15-6-14-9-4-7(12)8(13)5-10(9)15/h4-6H,1-3H3
InChIKey:
VZUNNTOJJDXTFK-UHFFFAOYSA-N

Cite this record

CBID:291113 http://www.chembase.cn/molecule-291113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1-tert-butyl-6-fluoro-1H-1,3-benzodiazole
IUPAC Traditional name
5-bromo-1-tert-butyl-6-fluoro-1,3-benzodiazole
Synonyms
5-Bromo-1-(tert-butyl)-6-fluoro-1H-benzo[d]imidazole
CAS Number
1187385-67-6
MDL Number
MFCD12546528
PubChem SID
180676644
PubChem CID
46739609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230748 Please log in.
Data Source Data ID
PubChem 46739609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1965406  LogD (pH = 7.4) 3.4438462 
Log P 3.4485943  Molar Refractivity 61.51 cm3
Polarizability 24.36277 Å3 Polar Surface Area 17.82 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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