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162049-83-4 | 1H-Imidazole-4-ethanamine, 2-[3-(trifluoromethyl)phenyl]-, (2Z)-2-butenedioate (1:2) (9CI)
CAS No: 162049-83-4 Catalog No: AG001SOS MDL No:
Product Description
Catalog Number:
AG001SOS
Chemical Name:
1H-Imidazole-4-ethanamine, 2-[3-(trifluoromethyl)phenyl]-, (2Z)-2-butenedioate (1:2) (9CI)
CAS Number:
162049-83-4
Molecular Formula:
C20H20F3N3O8
Molecular Weight:
487.3833
IUPAC Name:
(Z)-but-2-enedioic acid;2-[2-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]ethanamine
InChI:
InChI=1S/C12H12F3N3.2C4H4O4/c13-12(14,15)9-3-1-2-8(6-9)11-17-7-10(18-11)4-5-16;2*5-3(6)1-2-4(7)8/h1-3,6-7H,4-5,16H2,(H,17,18);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChI Key:
GGDUVPKRZGATLR-SPIKMXEPSA-N
SMILES:
OC(=O)C=CC(=O)O.OC(=O)C=CC(=O)O.NCCc1c[nH]c(n1)c1cccc(c1)C(F)(F)F
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
487.12g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
487.388g/mol
Monoisotopic Mass:
487.12g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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