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Compound Fr13087

CAT: 0931-Fr13087-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13087-02Size:2 mg
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CAS Number
55579-72-1
Bioactivity
Compound Fr13087, with CAS No. 55579-72-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13087 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
FC1=CC=C(C=C1)C1CC(=O)CC(=O)C1
Molecular Formula
C12H11FO2
Molecular Weight
206.216
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-(4-Fluorophenyl)cyclohexane-1,3-dione

5-(4-Fluorophenyl)cyclohexane-1,3-dione is an organofluorine compound.

CAS Number55579-72-1
PubChem CID730136
IUPAC Name5-(4-fluorophenyl)cyclohexane-1,3-dione
Molecular FormulaC12H11FO2
Molecular Weight206.21
XLogP1.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity251
SMILES
C1C(CC(=O)CC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChIKey
LBTLJACXBCUFEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-Fluorophenyl)cyclohexane-1,3-dione
CAS: 55579-72-1
CID: 730136
Formula: C12H11FO2
MW: 206.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight206.21
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass206.07430775
Monoisotopic Mass206.07430775
Topological Polar Surface Area34.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity251
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr13067-01Compound Fr13067
Fr13077-01Compound Fr13077
Fr13047-01Compound Fr13047
Fr13083-01Compound Fr13083
Fr13987-01Compound Fr13987
Fr13084-01Compound Fr13084
Fr13078-01Compound Fr13078
Fr13807-01Compound Fr13807
Fr13787-01Compound Fr13787
Fr13887-01Compound Fr13887

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
MBS3613725-01Compound 3344
MBS3613756-01Compound 23

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