CID 48953471
PubChem CID
48953471
Structure
Molecular Formula
Status
Non-live
Molecular Weight
317.31 g/mol
Dates
- Create:2010-11-26
Chemical Structure Depiction
1-(4-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
InChI=1S/C14H18F3N3O2/c1-22-12-4-2-10(3-5-12)18-13(21)19-11-6-7-20(8-11)9-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
PWFBONDLJFPJHF-UHFFFAOYSA-N
COC1=CC=C(C=C1)NC(=O)NC2CCN(C2)CC(F)(F)F
C14H18F3N3O2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
317.31 g/mol
Property Name
XLogP3-AA
Property Value
2.2
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
4
Property Name
Exact Mass
Property Value
317.13511131 g/mol
Property Name
Monoisotopic Mass
Property Value
317.13511131 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
371
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