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113629-51-9 | 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, 2-aminoethyl ester
CAS No: 113629-51-9 Catalog No: AG000970 MDL No:
Product Description
Catalog Number:
AG000970
Chemical Name:
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, 2-aminoethyl ester
CAS Number:
113629-51-9
Molecular Formula:
C17H18F3N3O4
Molecular Weight:
385.3377
IUPAC Name:
2-aminoethyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C17H18F3N3O4/c1-9-13(16(24)27-8-7-21)14(15(23(25)26)10(2)22-9)11-5-3-4-6-12(11)17(18,19)20/h3-6,14,22H,7-8,21H2,1-2H3
InChI Key:
RCJFYGYHESLEHK-UHFFFAOYSA-N
SMILES:
NCCOC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.125g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
385.343g/mol
Monoisotopic Mass:
385.125g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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