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109574-84-7 molecular structure
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1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane

ChemBase ID: 93094
Molecular Formular: C14H16F13I
Molecular Mass: 558.1605516
Monoisotopic Mass: 558.00891537
SMILES and InChIs

SMILES:
FC(F)(F)C(C(C(F)(F)C(F)(F)C(F)(F)CC(CCCCCC)I)(F)F)(F)F
Canonical SMILES:
CCCCCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI:
InChI=1S/C14H16F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h8H,2-7H2,1H3
InChIKey:
GVWXUPPPAHSALU-UHFFFAOYSA-N

Cite this record

CBID:93094 http://www.chembase.cn/molecule-93094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane
IUPAC Traditional name
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradecane
Synonyms
8-Iodo-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane
2-Iodo-1-(perfluorohex-1-yl)octane
CAS Number
109574-84-7
MDL Number
MFCD16606065
PubChem SID
162079783
PubChem CID
13680172

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13680172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.793995  LogD (pH = 7.4) 8.793995 
Log P 8.793995  Molar Refractivity 80.1824 cm3
Polarizability 30.81563 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  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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