3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one

C13H14F3NOS — CID 2806232

IUPAC3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSc1ccc(C(F)(F)F)cc1C(=O)C=CN(C)C
InChIInChI=1S/C13H14F3NOS/c1-17(2)7-6-11(18)10-8-9(13(14,15)16)4-5-12(10)19-3/h4-8H,1-3H3
InChIKeyWFUHKIAIXQXUDE-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.69
Rot. Bonds4

About 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 2806232) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID2806232
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCSc1ccc(C(F)(F)F)cc1C(=O)C=CN(C)C
InChIInChI=1S/C13H14F3NOS/c1-17(2)7-6-11(18)10-8-9(13(14,15)16)4-5-12(10)19-3/h4-8H,1-3H3
InChIKeyWFUHKIAIXQXUDE-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 2806232) is 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one is CSc1ccc(C(F)(F)F)cc1C(=O)C=CN(C)C.
What is the InChIKey of 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WFUHKIAIXQXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-17(2)7-6-11(18)10-8-9(13(14,15)16)4-5-12(10)19-3/h4-8H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 289.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2806232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).