CID 45338292
PubChem CID
45338292
Structure
Molecular Formula
Status
Non-live
Molecular Weight
406.2 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
1-(4-bromo-2-fluorobenzoyl)-4-phenylpiperidine-4-carboxylic acid
InChI=1S/C19H17BrFNO3/c20-14-6-7-15(16(21)12-14)17(23)22-10-8-19(9-11-22,18(24)25)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,24,25)
IPTPCUXUOSKOCG-UHFFFAOYSA-N
C1CN(CCC1(C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C=C(C=C3)Br)F
C19H17BrFNO3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
406.2 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
405.03758 g/mol
Property Name
Monoisotopic Mass
Property Value
405.03758 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
501
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
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