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

C11H14F3N3O — CID 87244836

IUPAC3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one
SMILESCCn1c(C(=C=O)CN(C)C)cnc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-4-17-9(8(7-18)6-16(2)3)5-15-10(17)11(12,13)14/h5H,4,6H2,1-3H3
InChIKeyHEPXIXMBTXBYTO-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.70
Rot. Bonds4

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

3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one (PubChem CID 87244836) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one
PubChem CID87244836
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one
SMILESCCn1c(C(=C=O)CN(C)C)cnc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-4-17-9(8(7-18)6-16(2)3)5-15-10(17)11(12,13)14/h5H,4,6H2,1-3H3
InChIKeyHEPXIXMBTXBYTO-UHFFFAOYSA-N
XLogP1.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-1-methyl-2-(2,2,2-trifluoroethyl)imidazole
CID 59746127
1,2-Dimethyl-5-(2,2,2-trifluoroethyl)imidazole
CID 69174145
3-(Dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one
CID 87484073
2-[2-(Difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one
CID 87715526
4-(1,1-Difluoroethyl)-1-propan-2-yl-2-(trifluoromethyl)imidazole
CID 90162785
1-Tert-butyl-4-(1,1-difluoroethyl)imidazole
CID 138462394
5-Ethyl-1-methyl-2-(trifluoromethyl)imidazole
CID 144946159
4-Tert-butyl-1-methyl-2-(trifluoromethyl)imidazole
CID 146363127
1-Methyl-4-propan-2-yl-2-(trifluoromethyl)imidazole
CID 152849389
1-methyl-4-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethyl)imidazole
CID 154953410
5-Tert-butyl-1-methyl-2-(trifluoromethyl)imidazole
CID 155303739
2-Tert-butyl-4-(1,1-difluoroethyl)-1-(2-fluoroethyl)imidazole
CID 160044606

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one (CID 87244836) is 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one is CCn1c(C(=C=O)CN(C)C)cnc1C(F)(F)F.
What is the InChIKey of 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one?
The InChIKey is HEPXIXMBTXBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-4-17-9(8(7-18)6-16(2)3)5-15-10(17)11(12,13)14/h5H,4,6H2,1-3H3.
What are the key properties of 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one?
3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one has a molecular weight of 261.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one is sourced from PubChem (CID 87244836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).