(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one

C13H12F2O — CID 166086953

IUPAC(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
SMILESC=C(/C=C(\C)c1ccc(F)cc1F)C(C)=O
InChIInChI=1S/C13H12F2O/c1-8(10(3)16)6-9(2)12-5-4-11(14)7-13(12)15/h4-7H,1H2,2-3H3/b9-6+
InChIKeyRYGOFMJEERZSSP-RMKNXTFCSA-N
MW222.23 g/mol
LogP3.51
Rot. Bonds3

About (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one

(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one (PubChem CID 166086953) has the molecular formula C13H12F2O and a molecular weight of 222.23 g/mol. Its IUPAC name is (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one.

Molecular Properties

Compound Name(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
PubChem CID166086953
Molecular FormulaC13H12F2O
Molecular Weight222.23 g/mol
Exact Mass222.09
IUPAC Name(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
SMILESC=C(/C=C(\C)c1ccc(F)cc1F)C(C)=O
InChIInChI=1S/C13H12F2O/c1-8(10(3)16)6-9(2)12-5-4-11(14)7-13(12)15/h4-7H,1H2,2-3H3/b9-6+
InChIKeyRYGOFMJEERZSSP-RMKNXTFCSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbut-2-enamide
CID 111976989
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CID 10877333
1-(4-chlorobut-2-en-2-yl)-2,4-difluorobenzene
CID 121350292
3-(2,4-difluorophenyl)-1-(3-methylpiperazin-1-yl)but-2-en-1-one
CID 126794407
2,4-difluoro-N-(2-methylprop-2-enyl)benzamide
CID 114618824
(1Z)-1-(2,4-difluorophenyl)-1-hydroxyiminopropan-2-one
CID 86591919
2,4-difluorobenzoyl bromide
CID 87349807
1-[(E)-3-(2,4-difluorophenyl)but-2-enoyl]piperidine-3-carboxylic acid
CID 132984176
1-but-1-en-2-yl-2,4-difluorobenzene
CID 57095622
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
methyl (2E,4Z)-6-(2,4-difluorophenyl)-2,3-dimethylhepta-2,4,6-trienoate
CID 130239312
2,4-difluorobenzamide;dihydrochloride
CID 22032026

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one?
The IUPAC name of (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one (CID 166086953) is (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one.
What is the SMILES notation for (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one?
The canonical SMILES for (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one is C=C(/C=C(\C)c1ccc(F)cc1F)C(C)=O.
What is the InChIKey of (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one?
The InChIKey is RYGOFMJEERZSSP-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12F2O/c1-8(10(3)16)6-9(2)12-5-4-11(14)7-13(12)15/h4-7H,1H2,2-3H3/b9-6+.
What are the key properties of (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one?
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one has a molecular weight of 222.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one is sourced from PubChem (CID 166086953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).