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38787-68-7 molecular structure
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(1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane

ChemBase ID: 8826
Molecular Formular: C8H10F5I
Molecular Mass: 328.061486
Monoisotopic Mass: 327.97473942
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@@H](C1)I)C(C(F)(F)F)(F)F
Canonical SMILES:
I[C@@H]1CCCC[C@@H]1C(C(F)(F)F)(F)F
InChI:
InChI=1S/C8H10F5I/c9-7(10,8(11,12)13)5-3-1-2-4-6(5)14/h5-6H,1-4H2/t5-,6+/m0/s1
InChIKey:
DSLYPUILDQBYTC-NTSWFWBYSA-N

Cite this record

CBID:8826 http://www.chembase.cn/molecule-8826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
IUPAC Traditional name
(1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
Synonyms
cis-1-Iodo-2-(pentafluoroethyl)cyclohexane
trans-1-Iodo-2-(pentafluoroethyl)cyclohexane 97%
CAS Number
38787-68-7
MDL Number
MFCD01861998
MFCD01862037
PubChem SID
160972133
PubChem CID
2775177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.568144  LogD (pH = 7.4) 4.568144 
Log P 4.568144  Molar Refractivity 50.5284 cm3
Polarizability 19.48381 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
60°C/6mm expand Show data source
70°C/6mm expand Show data source
Density
1.766 expand Show data source
1.780 expand Show data source
Refractive Index
1.4512 expand Show data source
1.4547 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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