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Home > Fluorides > 117023-62-8
117023-62-8 | 1-Propanone, 1-[4-[3-[4-[bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]propoxy]phenyl]-2-methyl-, ethanedioate (1:1)
CAS No: 117023-62-8 Catalog No: AG000DLF MDL No:
Product Description
Catalog Number:
AG000DLF
Chemical Name:
1-Propanone, 1-[4-[3-[4-[bis(4-fluorophenyl)hydroxymethyl]-1-piperidinyl]propoxy]phenyl]-2-methyl-, ethanedioate (1:1)
CAS Number:
117023-62-8
Molecular Formula:
C33H37F2NO7
Molecular Weight:
597.6462
IUPAC Name:
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one;oxalic acid
InChI:
InChI=1S/C31H35F2NO3.C2H2O4/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25;3-1(4)2(5)6/h4-15,22,26,36H,3,16-21H2,1-2H3;(H,3,4)(H,5,6)
InChI Key:
IJLRCTPQUZWJSL-UHFFFAOYSA-N
SMILES:
CC(C(=O)c1ccc(cc1)OCCCN1CCC(CC1)C(c1ccc(cc1)F)(c1ccc(cc1)F)O)C.OC(=O)C(=O)O
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
597.254g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
597.656g/mol
Monoisotopic Mass:
597.254g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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