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MFCD02260797 molecular structure
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3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile

ChemBase ID: 100508
Molecular Formular: C11H5F6NO
Molecular Mass: 281.1539192
Monoisotopic Mass: 281.02753311
SMILES and InChIs

SMILES:
N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
N#CCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C11H5F6NO/c12-10(13,14)7-3-6(9(19)1-2-18)4-8(5-7)11(15,16)17/h3-5H,1H2
InChIKey:
GFZFAQOKWZGMQL-UHFFFAOYSA-N

Cite this record

CBID:100508 http://www.chembase.cn/molecule-100508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile
IUPAC Traditional name
3-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropanenitrile
Synonyms
3,5-Bis(trifluoromethyl)benzoylacetonitrile
MDL Number
MFCD02260797
PubChem SID
162087444
PubChem CID
24726815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 24726815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.481773  H Acceptors
H Donor LogD (pH = 5.5) 3.2367675 
LogD (pH = 7.4) 3.236764  Log P 3.2367675 
Molar Refractivity 53.7316 cm3 Polarizability 18.634716 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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