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CID 29563368

PubChem CID
29563368
Structure
CID 29563368_small.png
Molecular Formula
Status
Non-live
Molecular Weight
243.27 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29563368.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,4-trifluoro-N-[(1S,3S)-3-methylcyclohexyl]aniline

2.1.2 InChI

InChI=1S/C13H16F3N/c1-8-3-2-4-9(7-8)17-11-6-5-10(14)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3/t8-,9-/m0/s1

2.1.3 InChIKey

WIIUPWOYIIUUTH-IUCAKERBSA-N

2.1.4 SMILES

C[C@H]1CCC[C@@H](C1)NC2=C(C(=C(C=C2)F)F)F

2.2 Molecular Formula

C13H16F3N

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
243.27 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
243.12348400 g/mol
Property Name
Monoisotopic Mass
Property Value
243.12348400 g/mol
Property Name
Topological Polar Surface Area
Property Value
12 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
249
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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