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CID 39371565

PubChem CID
39371565
Structure
CID 39371565_small.png
Molecular Formula
Status
Non-live
Molecular Weight
272.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39371565.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(3-fluoroanilino)-N-(3-methylphenyl)propanamide

2.1.2 InChI

InChI=1S/C16H17FN2O/c1-11-5-3-7-14(9-11)19-16(20)12(2)18-15-8-4-6-13(17)10-15/h3-10,12,18H,1-2H3,(H,19,20)/t12-/m0/s1

2.1.3 InChIKey

NCWZBOPXCYKBEO-LBPRGKRZSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](C)NC2=CC(=CC=C2)F

2.2 Molecular Formula

C16H17FN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.32 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
4
Property Name
Exact Mass
Property Value
272.13249133 g/mol
Property Name
Monoisotopic Mass
Property Value
272.13249133 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
324
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