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911825-64-4 molecular structure
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5-(trifluoromethoxy)-1H-1,3-benzodiazole

ChemBase ID: 98884
Molecular Formular: C8H5F3N2O
Molecular Mass: 202.1333096
Monoisotopic Mass: 202.03539745
SMILES and InChIs

SMILES:
[nH]1c2ccc(cc2nc1)OC(F)(F)F
Canonical SMILES:
FC(Oc1ccc2c(c1)nc[nH]2)(F)F
InChI:
InChI=1S/C8H5F3N2O/c9-8(10,11)14-5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)
InChIKey:
YBOXTUJLDCBPEO-UHFFFAOYSA-N

Cite this record

CBID:98884 http://www.chembase.cn/molecule-98884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethoxy)-1H-1,3-benzodiazole
IUPAC Traditional name
5-(trifluoromethoxy)-1H-1,3-benzodiazole
Synonyms
5-(Trifluoromethoxy)-1H-benzimidazole
CAS Number
911825-64-4
PubChem SID
162085225
PubChem CID
18005500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18005500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.3719845  H Acceptors
H Donor LogD (pH = 5.5) 2.2528105 
LogD (pH = 7.4) 2.6785953  Log P 2.6906157 
Molar Refractivity 38.0388 cm3 Polarizability 16.497032 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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