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MFCD08691393 molecular structure
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3-amino-1,1,1-trifluoro-3-phenylpropan-2-one

ChemBase ID: 280049
Molecular Formular: C9H8F3NO
Molecular Mass: 203.1611296
Monoisotopic Mass: 203.05579854
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)C(c1ccccc1)N
Canonical SMILES:
NC(C(=O)C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C9H8F3NO/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,7H,13H2
InChIKey:
HOMCHQKWBBQBME-UHFFFAOYSA-N

Cite this record

CBID:280049 http://www.chembase.cn/molecule-280049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,1,1-trifluoro-3-phenylpropan-2-one
IUPAC Traditional name
3-amino-1,1,1-trifluoro-3-phenylpropan-2-one
Synonyms
3-amino-1,1,1-trifluoro-3-phenylacetone
MDL Number
MFCD08691393
PubChem SID
180665580
PubChem CID
16228657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87086 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.336517  H Acceptors
H Donor LogD (pH = 5.5) 0.61508226 
LogD (pH = 7.4) 1.8958776  Log P 2.250908 
Molar Refractivity 44.9226 cm3 Polarizability 16.793556 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.07 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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