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22365-40-8 molecular structure
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1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

ChemBase ID: 130353
Molecular Formular: C17H13F3N2O2
Molecular Mass: 334.2925296
Monoisotopic Mass: 334.09291233
SMILES and InChIs

SMILES:
FC(F)(F)c1ccc2c(N(C(=O)CC(=O)N2C)c2ccccc2)c1
Canonical SMILES:
CN1C(=O)CC(=O)N(c2c1ccc(c2)C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey:
DMNPCIKBNDKNTO-UHFFFAOYSA-N

Cite this record

CBID:130353 http://www.chembase.cn/molecule-130353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
IUPAC Traditional name
triflubazam
Synonyms
Triflubazam
CAS Number
22365-40-8
PubChem SID
162224632
PubChem CID
31157
Chemspider ID
28907
Unique Ingredient Identifier
80D8H0388T
Wikipedia Title
Triflubazam

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.627381  H Acceptors
H Donor LogD (pH = 5.5) 0.97047305 
LogD (pH = 7.4) -0.25634938  Log P 2.8281798 
Molar Refractivity 81.4675 cm3 Polarizability 30.045666 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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