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Home> Hot Product Listed Z   > ZINC14007781
872254-89-2 structure

ZINC14007781

Iupac Name:5-methyl-6-[4-(trifluoromethyl)phenyl]pyridin-3-amine
CAS No.:872254-89-2
Molecular Weight:252.24
Molecular Formula:C9H6BRFN2O (isomer)
Names and Identifiers
Synonyms

5-bromo-2-(piperidin-1-yl)nicotinic acid 5-bromo-2-piperidin-1-ylnicotinic acid AJ-64688 AK-70981 AKOS005073723 bromopiperidinonicotinicacid mfcd08310557 MOLPORT-002-070-338 NB-0717 RP15632 SBB052920 SCHEMBL11277587 zx-rl003047

Inchi
InChI=1S/C13H11F3N2/c1-8-6-11(17)7-18-12(8)9-2-4-10(5-3-9)13(14,15)16/h2-7H,17H2,1H3
InChkey
WIVQXEAYAWANIT-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=CN=C1C2=CC=C(C=C2)C(F)(F)F)N
Isomers Smiles
CC1=CC(=CN=C1C2=CC=C(C=C2)C(F)(F)F)N
Computational chemical data
  • Molecular Weight:252.24g/mol
  • Molecular Formula:C9H6BRFN2O
  • Compound Is Canonicalized:True
  • Exact Mass:252.087
  • Monoisotopic Mass:252.087
  • Complexity:272
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:38.9A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAQAAAADAjBHhQ+wJJIEACg AzRnRACCgCAxEiAI2CAodJgIYOLAkZGUIAhgkADIyAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
 
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