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CID 28993013

PubChem CID
28993013
Structure
CID 28993013_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.02 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28993013.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-N-[(2R)-butan-2-yl]-2,6-dichloroaniline

2.1.2 InChI

InChI=1S/C10H12BrCl2N/c1-3-6(2)14-10-8(12)4-7(11)5-9(10)13/h4-6,14H,3H2,1-2H3/t6-/m1/s1

2.1.3 InChIKey

DBMBFXZQMRVKHD-ZCFIWIBFSA-N

2.1.4 SMILES

CC[C@@H](C)NC1=C(C=C(C=C1Cl)Br)Cl

2.2 Molecular Formula

C10H12BrCl2N

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.02 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
294.95302 g/mol
Property Name
Monoisotopic Mass
Property Value
294.95302 g/mol
Property Name
Topological Polar Surface Area
Property Value
12 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
168
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS