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654-95-5 molecular structure
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5-fluoro-2-(trifluoromethyl)benzamide

ChemBase ID: 7080
Molecular Formular: C8H5F4NO
Molecular Mass: 207.1250128
Monoisotopic Mass: 207.03072667
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)N)C(F)(F)F)F
Canonical SMILES:
Fc1ccc(c(c1)C(=O)N)C(F)(F)F
InChI:
InChI=1S/C8H5F4NO/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H2,13,14)
InChIKey:
AOSNFNZCKPANLM-UHFFFAOYSA-N

Cite this record

CBID:7080 http://www.chembase.cn/molecule-7080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-(trifluoromethyl)benzamide
IUPAC Traditional name
5-fluoro-2-(trifluoromethyl)benzamide
Synonyms
5-Fluoro-2-(trifluoromethyl)benzamide
5-Fluoro-2-(trifluoromethyl)benzamide 97%
CAS Number
654-95-5
MDL Number
MFCD00236278
PubChem SID
160970387
PubChem CID
2737545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.063751  H Acceptors
H Donor LogD (pH = 5.5) 1.8444365 
LogD (pH = 7.4) 1.8444374  Log P 1.8444365 
Molar Refractivity 41.3265 cm3 Polarizability 14.397363 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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