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Ezetimibe Impurity 139

CAT: 1299-RM-E262139-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262139-04Size:100 mg
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CAS Number
93641-16-8
Synonyms
1,5-bis (4-fluorophenyl) pentane-1,5-dione
Molecular Formula
C17H14F2O2
Molecular Weight
288.29
Target Alternative Name
Ezetimibe
Product Name Synonym
1,5-bis (4-fluorophenyl) pentane-1,5-dione

Chemical Information

1,5-Bis(4-fluorophenyl)pentane-1,5-dione
CAS Number93641-16-8
PubChem CID729243
IUPAC Name1,5-bis(4-fluorophenyl)pentane-1,5-dione
Molecular FormulaC17H14F2O2
Molecular Weight288.29
XLogP3.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity320
SMILES
C1=CC(=CC=C1C(=O)CCCC(=O)C2=CC=C(C=C2)F)F
InChI
InChI=1S/C17H14F2O2/c18-14-8-4-12(5-9-14)16(20)2-1-3-17(21)13-6-10-15(19)11-7-13/h4-11H,1-3H2
InChIKey
XGVCVYCIQUITEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,5-Bis(4-fluorophenyl)pentane-1,5-dione
CAS: 93641-16-8
CID: 729243
Formula: C17H14F2O2
MW: 288.29
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight288.29
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass288.09618601
Monoisotopic Mass288.09618601
Topological Polar Surface Area34.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity320
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes