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350-96-9 molecular structure
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2,2,2-trifluoro-N-(4-methylphenyl)acetamide

ChemBase ID: 178722
Molecular Formular: C9H8F3NO
Molecular Mass: 203.1611296
Monoisotopic Mass: 203.05579854
SMILES and InChIs

SMILES:
c1c(ccc(c1)NC(=O)C(F)(F)F)C
Canonical SMILES:
O=C(C(F)(F)F)Nc1ccc(cc1)C
InChI:
InChI=1S/C9H8F3NO/c1-6-2-4-7(5-3-6)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKey:
UTLLHJULQYAUIK-UHFFFAOYSA-N

Cite this record

CBID:178722 http://www.chembase.cn/molecule-178722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-(4-methylphenyl)acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-(4-methylphenyl)acetamide
Synonyms
p-Methyltrifluoroacetanilide
2,2,2-Trifluoro-p-acetotoluidide
2,2,2-Trifluoro-N-(4-methylphenyl)acetamide
NSC 87411
p-Toluidine Trifluoroacetamide
CAS Number
350-96-9
PubChem SID
164234632
PubChem CID
136175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T536280 external link Add to cart
PubChem 136175 external link
Data Source Data ID Price
TRC
T536280 external link Add to cart Please log in.
Data Source Data ID
PubChem 136175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.957561  H Acceptors
H Donor LogD (pH = 5.5) 2.8567047 
LogD (pH = 7.4) 2.856592  Log P 2.8567061 
Molar Refractivity 46.9724 cm3 Polarizability 16.374876 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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