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251651-26-0 molecular structure
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2-methyl-3-(trifluoromethyl)benzamide

ChemBase ID: 7332
Molecular Formular: C9H8F3NO
Molecular Mass: 203.1611296
Monoisotopic Mass: 203.05579854
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)N)C)C(F)(F)F
Canonical SMILES:
NC(=O)c1cccc(c1C)C(F)(F)F
InChI:
InChI=1S/C9H8F3NO/c1-5-6(8(13)14)3-2-4-7(5)9(10,11)12/h2-4H,1H3,(H2,13,14)
InChIKey:
KIFNHEQJQVNAQB-UHFFFAOYSA-N

Cite this record

CBID:7332 http://www.chembase.cn/molecule-7332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(trifluoromethyl)benzamide
IUPAC Traditional name
2-methyl-3-(trifluoromethyl)benzamide
Synonyms
2-Methyl-3-(trifluoromethyl)benzamide
CAS Number
251651-26-0
MDL Number
MFCD01631495
PubChem SID
160970639
PubChem CID
2775566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.501737  H Acceptors
H Donor LogD (pH = 5.5) 2.2151556 
LogD (pH = 7.4) 2.215156  Log P 2.215156 
Molar Refractivity 46.1513 cm3 Polarizability 16.181011 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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