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MFCD00153647 molecular structure
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1-benzoyl-3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole

ChemBase ID: 100533
Molecular Formular: C15H6F12N2O
Molecular Mass: 458.2017784
Monoisotopic Mass: 458.02885146
SMILES and InChIs

SMILES:
O=C(n1c(cc(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F)c1ccccc1
Canonical SMILES:
O=C(n1nc(cc1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1
InChI:
InChI=1S/C15H6F12N2O/c16-11(17,13(21,22)14(23,24)15(25,26)27)8-6-9(12(18,19)20)29(28-8)10(30)7-4-2-1-3-5-7/h1-6H
InChIKey:
ACRZCQNTMPTXMK-UHFFFAOYSA-N

Cite this record

CBID:100533 http://www.chembase.cn/molecule-100533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzoyl-3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
IUPAC Traditional name
1-benzoyl-3-(nonafluorobutyl)-5-(trifluoromethyl)pyrazole
Synonyms
1-Benzoyl-3(5)-(nonafluorobutyl)-5(3)-(trifluoromethyl)pyrazole
MDL Number
MFCD00153647
PubChem SID
162086600
PubChem CID
2735983

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 2735983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.61489  LogD (pH = 7.4) 5.61489 
Log P 5.61489  Molar Refractivity 75.1431 cm3
Polarizability 26.763094 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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