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20017-49-6 molecular structure
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1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene

ChemBase ID: 100657
Molecular Formular: C10F14
Molecular Mass: 386.0846448
Monoisotopic Mass: 385.97764508
SMILES and InChIs

SMILES:
FC(c1c(c(c(c(c1F)F)C(F)(F)F)F)F)(C(F)(F)F)C(F)(F)F
Canonical SMILES:
Fc1c(F)c(c(c(c1C(F)(F)F)F)F)C(C(F)(F)F)(C(F)(F)F)F
InChI:
InChI=1S/C10F14/c11-3-1(7(15,9(19,20)21)10(22,23)24)4(12)6(14)2(5(3)13)8(16,17)18
InChIKey:
CKGPOWZUEZFLPG-UHFFFAOYSA-N

Cite this record

CBID:100657 http://www.chembase.cn/molecule-100657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene
IUPAC Traditional name
1,2,4,5-tetrafluoro-3-(heptafluoropropan-2-yl)-6-(trifluoromethyl)benzene
Synonyms
3-Perfluoroisopropyl-1,2,4,5-tetrafluorobenzotrifluoride
Perfluoro(4-isopropyltoluene)
CAS Number
20017-49-6
MDL Number
MFCD00155962
PubChem SID
162087354
PubChem CID
2776193

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 2776193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4393725  LogD (pH = 7.4) 5.4393725 
Log P 5.4393725  Molar Refractivity 48.4811 cm3
Polarizability 17.281853 Å3 Polar Surface Area 0.0 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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