3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide

C11H14F3N3O — CID 77249990

IUPAC3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCCn1c(C=CC(=O)N(C)C)cnc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-4-17-8(5-6-9(18)16(2)3)7-15-10(17)11(12,13)14/h5-7H,4H2,1-3H3
InChIKeyICRBRVSWLZPUKU-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.02
Rot. Bonds3

About 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide

3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide (PubChem CID 77249990) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide
PubChem CID77249990
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCCn1c(C=CC(=O)N(C)C)cnc1C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-4-17-8(5-6-9(18)16(2)3)7-15-10(17)11(12,13)14/h5-7H,4H2,1-3H3
InChIKeyICRBRVSWLZPUKU-UHFFFAOYSA-N
XLogP2.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.02
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

N(tele)-methyl-trans-urocanate
CID 22342672
(1E,4E)-1,5-bis(3-methylimidazol-4-yl)penta-1,4-dien-3-one
CID 122177396
5H-Pyrrolo[1,2-c]imidazol-5-one
CID 13774094
2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide
CID 66640194
(E)-3-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-N,N-dimethylprop-2-enamide
CID 67037327
(E)-3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide
CID 67037377
(Z)-2-fluoro-N,N-dimethyl-3-[3-(oxan-4-yl)imidazol-4-yl]prop-2-enamide
CID 68974189
3-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-N,N-dimethylprop-2-enamide
CID 69369104
2-fluoro-N,N-dimethyl-3-[3-(oxan-4-yl)imidazol-4-yl]prop-2-enamide
CID 77582819
1-methyl-4-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethyl)imidazole
CID 154953410
1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole
CID 162378380
(3Z,5Z)-2-ethylidene-6-[4-[(1E)-1-[2-fluoroethyl(methyl)amino]buta-1,3-dien-2-yl]-1-methylimidazol-2-yl]-5-methanimidoylhepta-3,5-dienamide
CID 165128653

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide (CID 77249990) is 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide is CCn1c(C=CC(=O)N(C)C)cnc1C(F)(F)F.
What is the InChIKey of 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is ICRBRVSWLZPUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-4-17-8(5-6-9(18)16(2)3)7-15-10(17)11(12,13)14/h5-7H,4H2,1-3H3.
What are the key properties of 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide?
3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 261.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 77249990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).