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129931-46-0 molecular structure
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3-chloro-2-fluoro-5-(trifluoromethyl)benzamide

ChemBase ID: 7135
Molecular Formular: C8H4ClF4NO
Molecular Mass: 241.5700728
Monoisotopic Mass: 240.99175431
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)C(=O)N)F)Cl)C(F)(F)F
Canonical SMILES:
NC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
InChI:
InChI=1S/C8H4ClF4NO/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H2,14,15)
InChIKey:
ITROXMKOCKYPDM-UHFFFAOYSA-N

Cite this record

CBID:7135 http://www.chembase.cn/molecule-7135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-fluoro-5-(trifluoromethyl)benzamide
IUPAC Traditional name
3-chloro-2-fluoro-5-(trifluoromethyl)benzamide
Synonyms
3-Chloro-2-fluoro-5-(trifluoromethyl)benzamide
CAS Number
129931-46-0
MDL Number
MFCD01631399
PubChem SID
160970442
PubChem CID
2773746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.089189  H Acceptors
H Donor LogD (pH = 5.5) 2.4484813 
LogD (pH = 7.4) 2.4484892  Log P 2.4484813 
Molar Refractivity 46.1313 cm3 Polarizability 16.439804 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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