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1092693-68-9 molecular structure
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ethyl 2,2-difluoro-3-hydroxypentanoate

ChemBase ID: 290427
Molecular Formular: C7H12F2O3
Molecular Mass: 182.1651864
Monoisotopic Mass: 182.07545068
SMILES and InChIs

SMILES:
CCC(O)C(F)(F)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(CC)O)(F)F
InChI:
InChI=1S/C7H12F2O3/c1-3-5(10)7(8,9)6(11)12-4-2/h5,10H,3-4H2,1-2H3
InChIKey:
ZSYORKWIMLXNSC-UHFFFAOYSA-N

Cite this record

CBID:290427 http://www.chembase.cn/molecule-290427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2-difluoro-3-hydroxypentanoate
IUPAC Traditional name
ethyl 2,2-difluoro-3-hydroxypentanoate
Synonyms
Ethyl 2,2-difluoro-3-hydroxypentanoate
CAS Number
1092693-68-9
MDL Number
MFCD16662881
PubChem SID
180675958
PubChem CID
59863825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229386 Please log in.
Data Source Data ID
PubChem 59863825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.35324  H Acceptors
H Donor LogD (pH = 5.5) 1.4062268 
LogD (pH = 7.4) 1.406222  Log P 1.4062269 
Molar Refractivity 37.6246 cm3 Polarizability 14.749456 Å3
Polar Surface Area 46.53 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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