Home Halogens 2-(azetidin-3-yl)-5-bromopyrimidine, bis(trifluoroacetic acid)

2-(azetidin-3-yl)-5-bromopyrimidine, bis(trifluoroacetic acid)

CAS No.:
2060043-00-5
Catalog Number:
AG01BS1X
Molecular Formula:
C11H10BrF6N3O4
Molecular Weight:
442.1092
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Product Description
Catalog Number:
AG01BS1X
Chemical Name:
2-(azetidin-3-yl)-5-bromopyrimidine, bis(trifluoroacetic acid)
CAS Number:
2060043-00-5
Molecular Formula:
C11H10BrF6N3O4
Molecular Weight:
442.1092
MDL Number:
MFCD30536012
IUPAC Name:
2-(azetidin-3-yl)-5-bromopyrimidine;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C7H8BrN3.2C2HF3O2/c8-6-3-10-7(11-4-6)5-1-9-2-5;2*3-2(4,5)1(6)7/h3-5,9H,1-2H2;2*(H,6,7)
InChI Key:
BUHMJSRMMUBJNP-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Brc1cnc(nc1)C1CNC1
Properties
Complexity:
213  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.976g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
442.112g/mol
Monoisotopic Mass:
440.976g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties