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859027-30-8 | 1-Piperazinecarboxylicacid, 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-, 1,1-dimethylethyl ester
CAS No: 859027-30-8 Catalog No: AG004QQU MDL No:
Product Description
Catalog Number:
AG004QQU
Chemical Name:
1-Piperazinecarboxylicacid, 4-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-, 1,1-dimethylethyl ester
CAS Number:
859027-30-8
Molecular Formula:
C17H24F3N3O2
Molecular Weight:
359.3866
IUPAC Name:
tert-butyl 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
InChI:
InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-14(21)13(10-12)17(18,19)20/h4-5,10H,6-9,11,21H2,1-3H3
InChI Key:
JFTFRZVIGKMXCG-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)Cc1ccc(c(c1)C(F)(F)F)N)OC(C)(C)C
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.182g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
359.393g/mol
Monoisotopic Mass:
359.182g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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