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877681-12-4 molecular structure
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5-(trifluoromethoxy)-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 812395
Molecular Formular: C8H5F3N2O2
Molecular Mass: 218.1327096
Monoisotopic Mass: 218.03031207
SMILES and InChIs

SMILES:
c12[nH]c(=O)[nH]c1cc(cc2)OC(F)(F)F
Canonical SMILES:
O=c1[nH]c2c([nH]1)cc(cc2)OC(F)(F)F
InChI:
InChI=1S/C8H5F3N2O2/c9-8(10,11)15-4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
InChIKey:
MTWMCTUKHLUSMN-UHFFFAOYSA-N

Cite this record

CBID:812395 http://www.chembase.cn/molecule-812395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethoxy)-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-(trifluoromethoxy)-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms
5-(TRIFLUOROMETHOXY)BENZOIMIDAZOL-2(3H)-ONE
CAS Number
877681-12-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32449 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32449 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.650705  H Acceptors
H Donor LogD (pH = 5.5) 2.576521 
LogD (pH = 7.4) 2.5765185  Log P 2.576521 
Molar Refractivity 43.0651 cm3 Polarizability 15.935678 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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