CID 48953479
PubChem CID
48953479
Structure
Molecular Formula
Status
Non-live
Molecular Weight
312.29 g/mol
Dates
- Create:2010-11-26
Chemical Structure Depiction
1-(4-cyanophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
InChI=1S/C14H15F3N4O/c15-14(16,17)9-21-6-5-12(8-21)20-13(22)19-11-3-1-10(7-18)2-4-11/h1-4,12H,5-6,8-9H2,(H2,19,20,22)
LJDBDWDLZIYSJB-UHFFFAOYSA-N
C1CN(CC1NC(=O)NC2=CC=C(C=C2)C#N)CC(F)(F)F
C14H15F3N4O
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
312.29 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
312.11979560 g/mol
Property Name
Monoisotopic Mass
Property Value
312.11979560 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.2 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
437
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