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CID 29769498

PubChem CID
29769498
Structure
CID 29769498_small.png
Molecular Formula
Status
Non-live
Molecular Weight
281.73 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29769498.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]-5-fluoro-2-methylaniline

2.1.2 InChI

InChI=1S/C15H14ClF2N/c1-9-3-5-12(17)8-15(9)19-10(2)11-4-6-14(18)13(16)7-11/h3-8,10,19H,1-2H3/t10-/m1/s1

2.1.3 InChIKey

XQWCKYYEBLVMPL-SNVBAGLBSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)F)N[C@H](C)C2=CC(=C(C=C2)F)Cl

2.2 Molecular Formula

C15H14ClF2N

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
281.73 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
281.0782835 g/mol
Property Name
Monoisotopic Mass
Property Value
281.0782835 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
289
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