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2D Structure
Also known as: Nelonemdaz, 640290-67-1, Neu2000, Neu-2000, Nelonemdaz [inn], Tp6pki8cqp
Molecular Formula
C15H8F7NO3
Molecular Weight
383.22  g/mol
InChI Key
HABROHXUHNHQMY-UHFFFAOYSA-N
FDA UNII
TP6PKI8CQP

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic acid
2.1.2 InChI
InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
2.1.3 InChI Key
HABROHXUHNHQMY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1NCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F)C(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
TP6PKI8CQP
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Neu2000

2.3.2 Depositor-Supplied Synonyms

1. Nelonemdaz

2. 640290-67-1

3. Neu2000

4. Neu-2000

5. Nelonemdaz [inn]

6. Tp6pki8cqp

7. Neu-2000-kl

8. 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoic Acid

9. 2-hydroxy-5-[[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]amino]benzoic Acid

10. 2-hydroxy-5-((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methylamino)benzoic Acid

11. Benzoic Acid, 2-hydroxy-5-(((2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)methyl)amino)-

12. Unii-tp6pki8cqp

13. Schembl580229

14. Sb17041

15. Hy-106408

16. Cs-0025740

17. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic Acid

18. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzylamino)benzoic Acid

19. 2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino) Benzoic Acid

20. 2-hydroxy-5-[2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino]-benzoic Acid

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 383.22 g/mol
Molecular Formula C15H8F7NO3
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass383.03924025 g/mol
Monoisotopic Mass383.03924025 g/mol
Topological Polar Surface Area69.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1