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287172-67-2 molecular structure
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1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene

ChemBase ID: 99612
Molecular Formular: C16H8F10
Molecular Mass: 390.218752
Monoisotopic Mass: 390.04663246
SMILES and InChIs

SMILES:
FC(c1cccc(c1)C(C(c1cc(ccc1)C(F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
FC(C(c1cccc(c1)C(F)(F)F)(F)F)(c1cccc(c1)C(F)(F)F)F
InChI:
InChI=1S/C16H8F10/c17-13(18,9-3-1-5-11(7-9)15(21,22)23)14(19,20)10-4-2-6-12(8-10)16(24,25)26/h1-8H
InChIKey:
FZXKHINLRQLJNU-UHFFFAOYSA-N

Cite this record

CBID:99612 http://www.chembase.cn/molecule-99612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-{1,1,2,2-tetrafluoro-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trifluoromethyl)benzene
Synonyms
1,1'-(1,1,2,2-Tetrafluoroethane-1,2-diyl)bis[3-(trifluoromethyl)benzene]
1,2-Bis[3-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethane 97%
CAS Number
287172-67-2
MDL Number
MFCD01631640
PubChem SID
162085875
PubChem CID
2773237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC7397 external link Add to cart Please log in.
Data Source Data ID
PubChem 2773237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7774534  LogD (pH = 7.4) 6.7774534 
Log P 6.7774534  Molar Refractivity 72.4776 cm3
Polarizability 25.675611 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
82-83°C expand Show data source
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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