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4-Fluoro-4'-methylchalcone

CAT: 0127-PC0718Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
13565-38-3
MDL Number
MFCD00017981
Purity
=95%
Smiles
Cc1ccc(cc1)C(=O)\C=C\c2ccc(F)cc2

Chemical Information

4-Fluoro-4'-methylchalcone
CAS Number13565-38-3
PubChem CID5702626
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
Molecular FormulaC16H13FO
Molecular Weight240.27
XLogP3.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity294
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F
InChI
InChI=1S/C16H13FO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3/b11-6+
InChIKey
LUUPODNGYDYQLY-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of 4-Fluoro-4'-methylchalcone
CAS: 13565-38-3
CID: 5702626
Formula: C16H13FO
MW: 240.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.27
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass240.095043196
Monoisotopic Mass240.095043196
Topological Polar Surface Area17.1 Ų
Heavy Atom Count18
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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