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260554-80-1 | 1-Propanone, 3-bromo-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]-
CAS No: 260554-80-1 Catalog No: AG002RIT MDL No:
Product Description
Catalog Number:
AG002RIT
Chemical Name:
1-Propanone, 3-bromo-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]-
CAS Number:
260554-80-1
Molecular Formula:
C13H14BrClF3N3O
Molecular Weight:
400.6220
IUPAC Name:
3-bromo-1-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propan-1-one
InChI:
InChI=1S/C13H14BrClF3N3O/c14-2-1-11(22)20-3-5-21(6-4-20)12-10(15)7-9(8-19-12)13(16,17)18/h7-8H,1-6H2
InChI Key:
WZRZPHXDVRGIAV-UHFFFAOYSA-N
SMILES:
BrCCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.996g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.624g/mol
Monoisotopic Mass:
398.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
36.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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