1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole

C13H15F3N2 — CID 162378380

IUPAC1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole
SMILESC=C/C(=C\C=C(C)C)c1cn(C)c(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N2/c1-5-10(7-6-9(2)3)11-8-18(4)12(17-11)13(14,15)16/h5-8H,1H2,2-4H3/b10-7+
InChIKeyAFBASBFDIYGLMT-JXMROGBWSA-N
MW256.27 g/mol
LogP3.97
Rot. Bonds3

About 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole

1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole (PubChem CID 162378380) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole
PubChem CID162378380
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole
SMILESC=C/C(=C\C=C(C)C)c1cn(C)c(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N2/c1-5-10(7-6-9(2)3)11-8-18(4)12(17-11)13(14,15)16/h5-8H,1H2,2-4H3/b10-7+
InChIKeyAFBASBFDIYGLMT-JXMROGBWSA-N
XLogP3.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(1-methylpropyl)-, (E)-
CID 6442774
1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(2-methylpropyl)-, (E)-
CID 6442784
4-Methyl-1-[3-(trifluoromethyl)benzene-5-id-1-yl]imidazole;yttrium
CID 59431281
5-Ethyl-1-methyl-2-(2,2,2-trifluoroethyl)imidazole
CID 59746127
(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
5-(4-Methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 67208851
3-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-N,N-dimethylprop-2-enamide
CID 69369104
3-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]-N,N-dimethylprop-2-enamide
CID 77249990
3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
CID 87057977
3-(Dimethylamino)-2-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]prop-1-en-1-one
CID 87244836
2-[2-(Difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one
CID 87715526

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole?
The IUPAC name of 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole (CID 162378380) is 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole?
The canonical SMILES for 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole is C=C/C(=C\C=C(C)C)c1cn(C)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole?
The InChIKey is AFBASBFDIYGLMT-JXMROGBWSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-5-10(7-6-9(2)3)11-8-18(4)12(17-11)13(14,15)16/h5-8H,1H2,2-4H3/b10-7+.
What are the key properties of 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole?
1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole has a molecular weight of 256.27 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-2-(trifluoromethyl)imidazole is sourced from PubChem (CID 162378380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).