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428-97-7 molecular structure
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1,5-diethyl 2,2-difluoropentanedioate

ChemBase ID: 293169
Molecular Formular: C9H14F2O4
Molecular Mass: 224.2018664
Monoisotopic Mass: 224.08601537
SMILES and InChIs

SMILES:
O=C(OCC)C(F)(F)CCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCC(C(=O)OCC)(F)F
InChI:
InChI=1S/C9H14F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3
InChIKey:
YVPKMLFMDHSTKJ-UHFFFAOYSA-N

Cite this record

CBID:293169 http://www.chembase.cn/molecule-293169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diethyl 2,2-difluoropentanedioate
IUPAC Traditional name
1,5-diethyl 2,2-difluoropentanedioate
Synonyms
Diethyl 2,2-difluoropentanedioate
CAS Number
428-97-7
PubChem SID
180678700
PubChem CID
20455495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD247931 Please log in.
Data Source Data ID
PubChem 20455495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4348892  LogD (pH = 7.4) 1.4348892 
Log P 1.4348892  Molar Refractivity 47.5566 cm3
Polarizability 18.593454 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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