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116929-00-1 | Butanoic acid, 3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]amino]-, methyl ester
CAS No: 116929-00-1 Catalog No: AG000DD9 MDL No:
Product Description
Catalog Number:
AG000DD9
Chemical Name:
Butanoic acid, 3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]amino]-, methyl ester
CAS Number:
116929-00-1
Molecular Formula:
C18H16ClF3N2O5
Molecular Weight:
432.7782
IUPAC Name:
methyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]butanoate
InChI:
InChI=1S/C18H16ClF3N2O5/c1-10(7-17(25)28-2)23-14-9-12(4-5-15(14)24(26)27)29-16-6-3-11(8-13(16)19)18(20,21)22/h3-6,8-10,23H,7H2,1-2H3
InChI Key:
VPYHVPLEULIXME-UHFFFAOYSA-N
SMILES:
COC(=O)CC(Nc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.07g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.78g/mol
Monoisotopic Mass:
432.07g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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