An official website of the United States government

CID 72208615

PubChem CID
72208615
Structure
CID 72208615_small.png
Molecular Formula
Status
Non-live
Molecular Weight
387.27 g/mol
Dates
  • Create:
    2013-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 72208615.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2.1.2 InChI

InChI=1S/C15H15F6NO4/c1-13(2,3)26-12(25)22-10(11(23)24)7-4-8(14(16,17)18)6-9(5-7)15(19,20)21/h4-6,10H,1-3H3,(H,22,25)(H,23,24)/t10-/m1/s1

2.1.3 InChIKey

PUNREVXVOXJACW-SNVBAGLBSA-N

2.1.4 SMILES

CC(C)(C)OC(=O)N[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)O

2.2 Molecular Formula

C15H15F6NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
387.27 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
10
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
387.09052693 g/mol
Property Name
Monoisotopic Mass
Property Value
387.09052693 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
504
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