CID 39348574
PubChem CID
39348574
Structure
Molecular Formula
Status
Non-live
Molecular Weight
246.27 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
[(2R)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]-propylazanium
InChI=1S/C12H17F2NO2/c1-2-5-15-7-9(16)8-17-10-3-4-11(13)12(14)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3/p+1/t9-/m1/s1
XIHXZJLEBQMPND-SECBINFHSA-O
CCC[NH2+]C[C@H](COC1=CC(=C(C=C1)F)F)O
C12H18F2NO2+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
246.27 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
246.13056014 g/mol
Property Name
Monoisotopic Mass
Property Value
246.13056014 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
207
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
CONTENTS