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3-Cyano-4-fluoro-5-(trifluoromethoxy)pyridine-2-acetonitrile structure
3-Cyano-4-fluoro-5-(trifluoromethoxy)pyridine-2-acetonitrile structure

3-Cyano-4-fluoro-5-(trifluoromethoxy)pyridine-2-acetonitrile

Iupac Name:dipotassium
4-[(5-chloro-2,
6-difluoropyrimidin-4-yl)amino]-2-[[1-(3-chloro-4-sulfonatophenyl)-3-
methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonate
CAS No.:79135-94-7
Molecular Weight:726.600026
1. Names and Identifiers
1.1 Name
3-Cyano-4-fluoro-5-(trifluoromethoxy)pyridine-2-acetonitrile
1.2 CAS No.
79135-94-7
1.3 CID
11970660
1.4 Molecular Formula
C7HF4N3O3 (isomer)
1.5 Inchi
InChI=1S/C21H15Cl2F2N7O7S2.2K/c1-8-5-15(41(37,38)39)13(7-12(8)26-19-16(23)18(24)27-21(25)28-19)29-30-17-9(2)31-32(20(17)33)10-3-4-14(11(22)6-10)40(34,35)36;;/h3-7,17H,1-2H3,(H,26,27,28)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2
1.6 InChkey
HBLOCACVACHTGZ-UHFFFAOYSA-L
1.7 Canonical Smiles
CC1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)N=NC3C(=NN(C3=O)C4=CC(=C(C=C4)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[K+].[K+]
1.8 Isomers Smiles
CC1=CC(=C(C=C1NC2=C(C(=NC(=N2)F)F)Cl)N=NC3C(=NN(C3=O)C4=CC(=C(C=C4)S(=O)(=O)[O-])Cl)C)S(=O)(=O)[O-].[K+].[K+]
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:726.600026g/mol
  • Molecular Formula:C7HF4N3O3
  • Exact Mass:724.893713
  • Monoisotopic Mass:724.893713
  • Complexity:1240
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:226
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3