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339-58-2 molecular structure
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2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-one hydrochloride

ChemBase ID: 293213
Molecular Formular: C9H9ClF3NO
Molecular Mass: 239.6220696
Monoisotopic Mass: 239.03247625
SMILES and InChIs

SMILES:
FC(c1ccc(C(=O)CN)cc1)(F)F.Cl
Canonical SMILES:
NCC(=O)c1ccc(cc1)C(F)(F)F.Cl
InChI:
InChI=1S/C9H8F3NO.ClH/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13;/h1-4H,5,13H2;1H
InChIKey:
APBKZMJARWKEJO-UHFFFAOYSA-N

Cite this record

CBID:293213 http://www.chembase.cn/molecule-293213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-one hydrochloride
IUPAC Traditional name
2-amino-1-[4-(trifluoromethyl)phenyl]ethanone hydrochloride
Synonyms
2-Amino-1-(4-(trifluoromethyl)phenyl)ethanone hydrochloride
CAS Number
339-58-2
PubChem SID
180678744
PubChem CID
22281635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD25071 Please log in.
Data Source Data ID
PubChem 22281635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.23184  H Acceptors
H Donor LogD (pH = 5.5) -0.2945895 
LogD (pH = 7.4) 1.2324306  Log P 1.484612 
Molar Refractivity 45.7942 cm3 Polarizability 16.761288 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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