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195371-90-5 molecular structure
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4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide

ChemBase ID: 8246
Molecular Formular: C15H9F6NO
Molecular Mass: 333.2284792
Monoisotopic Mass: 333.05883323
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C15H9F6NO/c16-14(17,18)10-3-1-9(2-4-10)13(23)22-12-7-5-11(6-8-12)15(19,20)21/h1-8H,(H,22,23)
InChIKey:
LFKUJYIIONKBSK-UHFFFAOYSA-N

Cite this record

CBID:8246 http://www.chembase.cn/molecule-8246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
IUPAC Traditional name
4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
Synonyms
4,4'-Bis(trifluoromethyl)benzanilide
N-[4-(Trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
N-[4-(Trifluoromethyl)phenyl]-4-(trifluoromethyl)-benzamide
4-(Trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CAS Number
195371-90-5
MDL Number
MFCD00045101
PubChem SID
160971553
PubChem CID
2777734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.468586  H Acceptors
H Donor LogD (pH = 5.5) 4.8208275 
LogD (pH = 7.4) 4.820827  Log P 4.8208275 
Molar Refractivity 73.5389 cm3 Polarizability 25.420122 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206-207°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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