4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one

C11H11F3N2O — CID 70074758

IUPAC4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
SMILESCN(C)C=C(C(=O)C(F)(F)F)c1ccncc1
InChIInChI=1S/C11H11F3N2O/c1-16(2)7-9(10(17)11(12,13)14)8-3-5-15-6-4-8/h3-7H,1-2H3
InChIKeyYWBADQSQBJMUCH-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.12
Rot. Bonds3

About 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one

4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one (PubChem CID 70074758) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
PubChem CID70074758
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
SMILESCN(C)C=C(C(=O)C(F)(F)F)c1ccncc1
InChIInChI=1S/C11H11F3N2O/c1-16(2)7-9(10(17)11(12,13)14)8-3-5-15-6-4-8/h3-7H,1-2H3
InChIKeyYWBADQSQBJMUCH-UHFFFAOYSA-N
XLogP2.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.12
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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Related Compounds

1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
CID 54421976
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
4-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 140823671
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
methyl 3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enoate
CID 74062379
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
3-[1-(4-chlorophenyl)tetrazol-5-yl]-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 3311918
4-(dimethylamino)-3-pyridazin-4-ylbut-3-en-2-one
CID 123292809
methyl 5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-3-(2-methylphenyl)-1,2-oxazole-4-carboxylate
CID 142541258
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-iodobut-3-en-2-one
CID 134996148
[(Z)-3-(dimethylamino)-2-pyridin-4-ylprop-2-enylidene]-dimethylazanium;chloride;hydrochloride
CID 12875892

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one?
The IUPAC name of 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one (CID 70074758) is 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one.
What is the SMILES notation for 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one?
The canonical SMILES for 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one is CN(C)C=C(C(=O)C(F)(F)F)c1ccncc1.
What is the InChIKey of 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one?
The InChIKey is YWBADQSQBJMUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-16(2)7-9(10(17)11(12,13)14)8-3-5-15-6-4-8/h3-7H,1-2H3.
What are the key properties of 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one?
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one has a molecular weight of 244.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one is sourced from PubChem (CID 70074758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).