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663-41-2 molecular structure
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tetrafluorobutanedinitrile

ChemBase ID: 94549
Molecular Formular: C4F4N2
Molecular Mass: 152.0498128
Monoisotopic Mass: 151.99976089
SMILES and InChIs

SMILES:
N#CC(C(C#N)(F)F)(F)F
Canonical SMILES:
N#CC(C(C#N)(F)F)(F)F
InChI:
InChI=1S/C4F4N2/c5-3(6,1-9)4(7,8)2-10
InChIKey:
YNNRRZCWTDUBNT-UHFFFAOYSA-N

Cite this record

CBID:94549 http://www.chembase.cn/molecule-94549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrafluorobutanedinitrile
IUPAC Traditional name
tetrafluorobutanedinitrile
Synonyms
Perfluoroethane-1,2-dicarbonitrile
Tetrafluorobutane-1,4-dinitrile
1,2-Dicyanoethane
Tetrafluorosuccinonitrile
CAS Number
663-41-2
MDL Number
MFCD02093329
PubChem SID
162081203
PubChem CID
2778194

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2778194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2534316  LogD (pH = 7.4) 1.2534316 
Log P 1.2534316  Molar Refractivity 21.7332 cm3
Polarizability 7.7777686 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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