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87861-96-9 | Quinolinium, 3-cyano-1-[[4-(trifluoromethyl)phenyl]methyl]-, bromide
CAS No: 87861-96-9 Catalog No: AG004G61 MDL No:
Product Description
Catalog Number:
AG004G61
Chemical Name:
Quinolinium, 3-cyano-1-[[4-(trifluoromethyl)phenyl]methyl]-, bromide
CAS Number:
87861-96-9
Molecular Formula:
C18H12BrF3N2
Molecular Weight:
393.2005
IUPAC Name:
1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-3-carbonitrile;bromide
InChI:
InChI=1S/C18H12F3N2.BrH/c19-18(20,21)16-7-5-13(6-8-16)11-23-12-14(10-22)9-15-3-1-2-4-17(15)23;/h1-9,12H,11H2;1H/q+1;/p-1
InChI Key:
TUZNKEXEZTYVNC-UHFFFAOYSA-M
SMILES:
N#Cc1c[n+](Cc2ccc(cc2)C(F)(F)F)c2c(c1)cccc2.[Br-]
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.014g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.207g/mol
Monoisotopic Mass:
392.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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