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CID 28903888

PubChem CID
28903888
Structure
CID 28903888_small.png
Molecular Formula
Status
Non-live
Molecular Weight
236.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28903888.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-fluorobenzene-1,2-diamine

2.1.2 InChI

InChI=1S/C14H21FN2/c1-9-4-3-5-13(10(9)2)17-14-7-6-11(15)8-12(14)16/h6-10,13,17H,3-5,16H2,1-2H3/t9-,10-,13-/m1/s1

2.1.3 InChIKey

BKTKZFOLRUSEQQ-GIPNMCIBSA-N

2.1.4 SMILES

C[C@@H]1CCC[C@H]([C@@H]1C)NC2=C(C=C(C=C2)F)N

2.2 Molecular Formula

C14H21FN2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.33 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
236.16887684 g/mol
Property Name
Monoisotopic Mass
Property Value
236.16887684 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
246
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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