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2053-99-8 molecular structure
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4-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide

ChemBase ID: 299819
Molecular Formular: C14H9F4NO
Molecular Mass: 283.2209728
Monoisotopic Mass: 283.06202679
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(F)(F)F)NC(=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)Nc1ccccc1C(F)(F)F
InChI:
InChI=1S/C14H9F4NO/c15-10-7-5-9(6-8-10)13(20)19-12-4-2-1-3-11(12)14(16,17)18/h1-8H,(H,19,20)
InChIKey:
RYJPDVFOZDLGTA-UHFFFAOYSA-N

Cite this record

CBID:299819 http://www.chembase.cn/molecule-299819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
IUPAC Traditional name
4-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
Synonyms
4-Fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CAS Number
2053-99-8
PubChem SID
180685350
PubChem CID
310704

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 310704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.488561  H Acceptors
H Donor LogD (pH = 5.5) 4.085681 
LogD (pH = 7.4) 4.0856776  Log P 4.085681 
Molar Refractivity 67.7816 cm3 Polarizability 23.79758 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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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