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CID 52307006

PubChem CID
52307006
Structure
CID 52307006_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.28 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52307006.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2R)-3-methylbutan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

2.1.2 InChI

InChI=1S/C13H17F3N2O/c1-8(2)9(3)17-12(19)18-11-6-4-5-10(7-11)13(14,15)16/h4-9H,1-3H3,(H2,17,18,19)/t9-/m1/s1

2.1.3 InChIKey

IWAFUQBVODPXEM-SECBINFHSA-N

2.1.4 SMILES

C[C@H](C(C)C)NC(=O)NC1=CC=CC(=C1)C(F)(F)F

2.2 Molecular Formula

C13H17F3N2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.28 g/mol
Property Name
XLogP3
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
274.12929766 g/mol
Property Name
Monoisotopic Mass
Property Value
274.12929766 g/mol
Property Name
Topological Polar Surface Area
Property Value
41.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
305
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