CAS 956104-42-0 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 956104-42-0, Mfcd17169962, Schembl909398, Dtxsid20704891, Bcp13547, Akos015919553

Molecular Formula

C₆H₂BrF₃N₂O₂

Molecular Weight

270.99 g/mol

InChI Key

WHTGDIMWBUVWJS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-5-nitro-3-(trifluoromethyl)pyridine

2.1.2 InChI

InChI=1S/C6H2BrF3N2O2/c7-5-4(6(8,9)10)1-3(2-11-5)12(13)14/h1-2H

2.1.3 InChI Key

WHTGDIMWBUVWJS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NC(=C1C(F)(F)F)Br)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 956104-42-0

2. Mfcd17169962

3. Schembl909398

4. Dtxsid20704891

5. Bcp13547

6. Akos015919553

7. Cs-w008873

8. Ds-1652

9. Ac-22849

10. Sy067382

11. A24664

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₂BrF₃N₂O₂
Molecular Weight	270.99 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.7
Heavy Atom Count	14
Formal Charge	0
Complexity	230
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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