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CID 27337532

PubChem CID
27337532
Structure
CID 27337532_small.png
Molecular Formula
Status
Non-live
Molecular Weight
282.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27337532.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-fluorophenyl)-[(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropyl]methanone

2.1.2 InChI

InChI=1S/C19H19FO/c1-12(2)13-3-5-14(6-4-13)17-11-18(17)19(21)15-7-9-16(20)10-8-15/h3-10,12,17-18H,11H2,1-2H3/t17-,18+/m0/s1

2.1.3 InChIKey

GYXNQGRCRYBNOZ-ZWKOTPCHSA-N

2.1.4 SMILES

Isomeric SMILES
CC(C)C1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)C3=CC=C(C=C3)F

2.2 Molecular Formula

C19H19FO

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.4 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
282.141993387 g/mol
Property Name
Monoisotopic Mass
Property Value
282.141993387 g/mol
Property Name
Topological Polar Surface Area
Property Value
17.1A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
362
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