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162105328 molecular structure
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1,1,1-trifluoro-4,4-bis(4,4,4-trifluorobutoxy)butane

ChemBase ID: 100105
Molecular Formular: C12H17F9O2
Molecular Mass: 364.2478088
Monoisotopic Mass: 364.10848376
SMILES and InChIs

SMILES:
O(C(CCC(F)(F)F)OCCCC(F)(F)F)CCCC(F)(F)F
Canonical SMILES:
FC(CCC(OCCCC(F)(F)F)OCCCC(F)(F)F)(F)F
InChI:
InChI=1S/C12H17F9O2/c13-10(14,15)4-1-7-22-9(3-6-12(19,20)21)23-8-2-5-11(16,17)18/h9H,1-8H2
InChIKey:
YSHMQRMPKFHHFA-UHFFFAOYSA-N

Cite this record

CBID:100105 http://www.chembase.cn/molecule-100105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoro-4,4-bis(4,4,4-trifluorobutoxy)butane
IUPAC Traditional name
1,1,1-trifluoro-4,4-bis(4,4,4-trifluorobutoxy)butane
Synonyms
1,1,1-Trifluoro-4,4-bis(4,4,4-trifluorobutoxy)butane 97% min
PubChem SID
162105328
PubChem CID
45075693

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45075693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7169323  LogD (pH = 7.4) 4.7169323 
Log P 4.7169323  Molar Refractivity 62.8747 cm3
Polarizability 23.276562 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

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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