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351002-89-6 molecular structure
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1-(2-aminophenyl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 97991
Molecular Formular: C8H6F3NO
Molecular Mass: 189.1345496
Monoisotopic Mass: 189.04014848
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)N)C(F)(F)F
Canonical SMILES:
Nc1ccccc1C(=O)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKey:
ZJPHDPZUAINCNU-UHFFFAOYSA-N

Cite this record

CBID:97991 http://www.chembase.cn/molecule-97991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminophenyl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(2-aminophenyl)-2,2,2-trifluoroethanone
Synonyms
2-(Trifluoroacetyl)aniline
1-(2-Aminophenyl)-2,2,2-trifluoroethan-1-one
2'-Amino-2,2,2-trifluoroacetophenone
1-(2-aminophenyl)-2,2,2-trifluoroethanone
CAS Number
351002-89-6
MDL Number
MFCD09863840
PubChem SID
162084466
PubChem CID
22273690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22273690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.648535  H Acceptors
H Donor LogD (pH = 5.5) 2.4842455 
LogD (pH = 7.4) 2.4842954  Log P 2.484296 
Molar Refractivity 42.1714 cm3 Polarizability 14.647536 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.083 expand Show data source
Storage Warning
Harmful expand Show data source
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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