An official website of the United States government

CID 30050749

PubChem CID
30050749
Structure
CID 30050749_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30050749.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,4-trifluoro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]aniline

2.1.2 InChI

InChI=1S/C15H20F3N/c1-9-6-10(8-15(2,3)7-9)19-12-5-4-11(16)13(17)14(12)18/h4-5,9-10,19H,6-8H2,1-3H3/t9-,10-/m0/s1

2.1.3 InChIKey

XGWPVEJNWUYUJC-UWVGGRQHSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C15H20F3N

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.32 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
271.15478413 g/mol
Property Name
Monoisotopic Mass
Property Value
271.15478413 g/mol
Property Name
Topological Polar Surface Area
Property Value
12 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
308
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