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Home > Fluorides > 127413-31-4
127413-31-4 | Benzamide-2,4,5-d3, N-(2-piperidinylmethyl)-3,6-bis(2,2,2-trifluoroethoxy)- (9CI)
CAS No: 127413-31-4 Catalog No: AG000X1W MDL No:
Product Description
Catalog Number:
AG000X1W
Chemical Name:
Benzamide-2,4,5-d3, N-(2-piperidinylmethyl)-3,6-bis(2,2,2-trifluoroethoxy)- (9CI)
CAS Number:
127413-31-4
Molecular Formula:
C17H17D3F6N2O3
Molecular Weight:
417.3612
IUPAC Name:
2,4,5-trideuterio-N-(piperidin-2-ylmethyl)-3,6-bis(2,2,2-trifluoroethoxy)benzamide
InChI:
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/i4D,5D,7D
InChI Key:
DJBNUMBKLMJRSA-JZLVSFENSA-N
SMILES:
O=C(c1c([2H])c(OCC(F)(F)F)c(c(c1OCC(F)(F)F)[2H])[2H])NCC1CCCCN1
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.157g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
3
Molecular Weight:
417.367g/mol
Monoisotopic Mass:
417.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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