3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one

C15H18F3NO3S — CID 54196339

IUPAC3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)S(=O)(=O)CCN(C)C
InChIInChI=1S/C15H18F3NO3S/c1-11(20)14(23(21,22)9-8-19(2)3)10-12-6-4-5-7-13(12)15(16,17)18/h4-7,10H,8-9H2,1-3H3
InChIKeyPMBMZJNRVJRZDF-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.61
Rot. Bonds6

About 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one

3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 54196339) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID54196339
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)S(=O)(=O)CCN(C)C
InChIInChI=1S/C15H18F3NO3S/c1-11(20)14(23(21,22)9-8-19(2)3)10-12-6-4-5-7-13(12)15(16,17)18/h4-7,10H,8-9H2,1-3H3
InChIKeyPMBMZJNRVJRZDF-UHFFFAOYSA-N
XLogP2.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
3-phenoxy-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 54280908
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
(E)-N,N-dimethyl-4-phenyl-4-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171986961
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
1-[(E)-2-fluoro-2-phenylethenyl]-2-(trifluoromethyl)benzene
CID 11076364
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
N-[2-(dimethylamino)ethyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 172648766
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
CID 54607804

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one (CID 54196339) is 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)C(=Cc1ccccc1C(F)(F)F)S(=O)(=O)CCN(C)C.
What is the InChIKey of 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is PMBMZJNRVJRZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-11(20)14(23(21,22)9-8-19(2)3)10-12-6-4-5-7-13(12)15(16,17)18/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one?
3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 349.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylsulfonyl]-4-[2-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 54196339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).