CID 29924948
PubChem CID
29924948
Structure
Molecular Formula
Status
Non-live
Molecular Weight
225.19 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
ethyl (2S)-2-cyano-2-(2,3-difluorophenyl)acetate
InChI=1S/C11H9F2NO2/c1-2-16-11(15)8(6-14)7-4-3-5-9(12)10(7)13/h3-5,8H,2H2,1H3/t8-/m1/s1
QIQFLMIKHCTQET-MRVPVSSYSA-N
CCOC(=O)[C@H](C#N)C1=C(C(=CC=C1)F)F
C11H9F2NO2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
225.19 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
225.06013485 g/mol
Property Name
Monoisotopic Mass
Property Value
225.06013485 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.1 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
300
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS