(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one

C11H14F3N3O — CID 163563901

IUPAC(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)c1cnc(C(F)(F)F)n1C
InChIInChI=1S/C11H14F3N3O/c1-7(6-16(2)3)9(18)8-5-15-10(17(8)4)11(12,13)14/h5-6H,1-4H3/b7-6+
InChIKeyFTOGYKVSMYQELH-VOTSOKGWSA-N
MW261.25 g/mol
LogP2.09
Rot. Bonds3

About (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one (PubChem CID 163563901) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
PubChem CID163563901
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
SMILESC/C(=C\N(C)C)C(=O)c1cnc(C(F)(F)F)n1C
InChIInChI=1S/C11H14F3N3O/c1-7(6-16(2)3)9(18)8-5-15-10(17(8)4)11(12,13)14/h5-6H,1-4H3/b7-6+
InChIKeyFTOGYKVSMYQELH-VOTSOKGWSA-N
XLogP2.09
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one (CID 163563901) is (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one is C/C(=C\N(C)C)C(=O)c1cnc(C(F)(F)F)n1C.
What is the InChIKey of (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The InChIKey is FTOGYKVSMYQELH-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7(6-16(2)3)9(18)8-5-15-10(17(8)4)11(12,13)14/h5-6H,1-4H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one has a molecular weight of 261.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-methyl-1-[3-methyl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 163563901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).