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261951-86-4 molecular structure
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4-methoxy-3-(trifluoromethyl)benzamide

ChemBase ID: 6681
Molecular Formular: C9H8F3NO2
Molecular Mass: 219.1605296
Monoisotopic Mass: 219.05071316
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)N)C(F)(F)F)OC
Canonical SMILES:
COc1ccc(cc1C(F)(F)F)C(=O)N
InChI:
InChI=1S/C9H8F3NO2/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H2,13,14)
InChIKey:
HCCSFTCLDDNWRP-UHFFFAOYSA-N

Cite this record

CBID:6681 http://www.chembase.cn/molecule-6681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(trifluoromethyl)benzamide
IUPAC Traditional name
4-methoxy-3-(trifluoromethyl)benzamide
Synonyms
4-Methoxy-3-(trifluoromethyl)benzamide
CAS Number
261951-86-4
MDL Number
MFCD01631493
PubChem SID
160969988
PubChem CID
2775292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.2283945  H Acceptors
H Donor LogD (pH = 5.5) 1.5440631 
LogD (pH = 7.4) 1.5440633  Log P 1.5440633 
Molar Refractivity 47.5733 cm3 Polarizability 17.02528 Å3
Polar Surface Area 52.32 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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