CID 48953465
PubChem CID
48953465
Structure
Molecular Formula
Status
Non-live
Molecular Weight
323.26 g/mol
Dates
- Create:2010-11-26
Chemical Structure Depiction
1-(2,4-difluorophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
InChI=1S/C13H14F5N3O/c14-8-1-2-11(10(15)5-8)20-12(22)19-9-3-4-21(6-9)7-13(16,17)18/h1-2,5,9H,3-4,6-7H2,(H2,19,20,22)
OVUCCVAJLKZVQQ-UHFFFAOYSA-N
C1CN(CC1NC(=O)NC2=C(C=C(C=C2)F)F)CC(F)(F)F
C13H14F5N3O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
323.26 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
323.10570289 g/mol
Property Name
Monoisotopic Mass
Property Value
323.10570289 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.4 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
392
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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