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1245784-24-0 | 1-Piperidinecarboxylic acid, 4-[[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl]methyl]-, 1,1-dimethylethyl ester
CAS No: 1245784-24-0 Catalog No: AG000MEI MDL No:MFCD20482270
Product Description
Catalog Number:
AG000MEI
Chemical Name:
1-Piperidinecarboxylic acid, 4-[[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl]methyl]-, 1,1-dimethylethyl ester
CAS Number:
1245784-24-0
Molecular Formula:
C18H23F4NO4S
Molecular Weight:
425.4381
MDL Number:
MFCD20482270
IUPAC Name:
tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate
InChI:
InChI=1S/C18H23F4NO4S/c1-17(2,3)27-16(24)23-6-4-12(5-7-23)11-28(25,26)15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChI Key:
WWKGAIKSKGGPMY-UHFFFAOYSA-N
SMILES:
Fc1cc(cc(c1)C(F)(F)F)S(=O)(=O)CC1CCN(CC1)C(=O)OC(C)(C)C
Properties
Complexity:
646
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.128g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.439g/mol
Monoisotopic Mass:
425.128g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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