1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-amino-5-bromo-3-fluorophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H7BrFNO/c1-4(12)6-2-5(9)3-7(10)8(6)11/h2-3H,11H2,1H3

2.1.3 InChI Key

TXOZZNLKKMYXRU-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl4092168

2. 865671-22-3

3. Db-389306

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrFNO
Molecular Weight	232.05 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	43.1
Heavy Atom Count	12
Formal Charge	0
Complexity	188
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

CAS 865671-22-3