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885274-23-7 | 1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-[2-(trifluoromethyl)phenyl]-
CAS No: 885274-23-7 Catalog No: AG0047KU MDL No:MFCD06659345
Product Description
Catalog Number:
AG0047KU
Chemical Name:
1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-[2-(trifluoromethyl)phenyl]-
CAS Number:
885274-23-7
Molecular Formula:
C18H23F3N2O4
Molecular Weight:
388.3814
MDL Number:
MFCD06659345
IUPAC Name:
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
InChI:
InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-6-4-5-7-13(12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)
InChI Key:
IYIQZDBAVIZZOC-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)C(c1ccccc1C(F)(F)F)C(=O)O)OC(C)(C)C
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.161g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.387g/mol
Monoisotopic Mass:
388.161g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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