(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one

C11H12F3N3O — CID 68753152

IUPAC(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)c1nccc(C(F)(F)F)n1)N(C)C
InChIInChI=1S/C11H12F3N3O/c1-7(17(2)3)6-8(18)10-15-5-4-9(16-10)11(12,13)14/h4-6H,1-3H3/b7-6+
InChIKeyIINFHOACRHOFFF-VOTSOKGWSA-N
MW259.23 g/mol
LogP2.14
Rot. Bonds3

About (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one

(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one (PubChem CID 68753152) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one
PubChem CID68753152
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one
SMILESC/C(=C\C(=O)c1nccc(C(F)(F)F)n1)N(C)C
InChIInChI=1S/C11H12F3N3O/c1-7(17(2)3)6-8(18)10-15-5-4-9(16-10)11(12,13)14/h4-6H,1-3H3/b7-6+
InChIKeyIINFHOACRHOFFF-VOTSOKGWSA-N
XLogP2.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.14
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

CID 172923
CID 172923
CID 17800078
CID 17800078
CID 28950181
CID 28950181
CID 139063785
CID 139063785
CID 67307829
CID 67307829
CID 13699187
CID 13699187
CID 21025917
CID 21025917
CID 22008852
CID 22008852
CID 22115355
CID 22115355
CID 68753153
CID 68753153
CID 68753154
CID 68753154
CID 68756836
CID 68756836

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one (CID 68753152) is (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one is C/C(=C\C(=O)c1nccc(C(F)(F)F)n1)N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one?
The InChIKey is IINFHOACRHOFFF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-7(17(2)3)6-8(18)10-15-5-4-9(16-10)11(12,13)14/h4-6H,1-3H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one?
(E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one has a molecular weight of 259.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]but-2-en-1-one is sourced from PubChem (CID 68753152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).