Home > Compound List > Compound details
133687-93-1 molecular structure
click picture or here to close

5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 812394
Molecular Formular: C8H5F3N2O
Molecular Mass: 202.1333096
Monoisotopic Mass: 202.03539745
SMILES and InChIs

SMILES:
c12[nH]c(=O)[nH]c1cc(cc2)C(F)(F)F
Canonical SMILES:
O=c1[nH]c2c([nH]1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
InChIKey:
LSOWBXYANGMSPY-UHFFFAOYSA-N

Cite this record

CBID:812394 http://www.chembase.cn/molecule-812394.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-(trifluoromethyl)-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms
5-TRIFLUOROMETHYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE
CAS Number
133687-93-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32448 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32448 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.0232577  Molar Refractivity 45.9685 cm3
Polarizability 15.130353 Å3 Polar Surface Area 41.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 12.6541605  H Acceptors
H Donor LogD (pH = 5.5) 2.0232577 
LogD (pH = 7.4) 2.0232556 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle