952664-69-6

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-5-fluoro-4-nitroaniline

2.1.2 InChI

InChI=1S/C6H4BrFN2O2/c7-3-1-6(10(11)12)4(8)2-5(3)9/h1-2H,9H2

2.1.3 InChI Key

PKDUOURYTVRBLI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=CC(=C1F)[N+](=O)[O-])Br)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 952664-69-6

2. Benzenamine, 2-bromo-5-fluoro-4-nitro-

3. Mfcd22381005

4. Schembl351739

5. Amy5702

6. Dtxsid60726890

7. Pkduourytvrbli-uhfffaoysa-n

8. Cnb66469

9. Cs-m2007

10. Akos016013345

11. Ss-4708

12. Sy109203

13. A859108

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₄BrFN₂O₂
Molecular Weight	235.01 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.8
Heavy Atom Count	12
Formal Charge	0
Complexity	187
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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