ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole

C15H23F3N2O — CID 143818471

IUPACethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole
SMILESCC.CC(/C=C\C(C)n1cnc(C)c1)=C/COC(F)(F)F
InChIInChI=1S/C13H17F3N2O.C2H6/c1-10(6-7-19-13(14,15)16)4-5-12(3)18-8-11(2)17-9-18;1-2/h4-6,8-9,12H,7H2,1-3H3;1-2H3/b5-4-,10-6-;
InChIKeySKRMKAZLYLSJMP-ICHDRJDBSA-N
MW304.36 g/mol
LogP4.82
Rot. Bonds5

About ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole

ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole (PubChem CID 143818471) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole.

Molecular Properties

Compound Nameethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole
PubChem CID143818471
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Nameethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole
SMILESCC.CC(/C=C\C(C)n1cnc(C)c1)=C/COC(F)(F)F
InChIInChI=1S/C13H17F3N2O.C2H6/c1-10(6-7-19-13(14,15)16)4-5-12(3)18-8-11(2)17-9-18;1-2/h4-6,8-9,12H,7H2,1-3H3;1-2H3/b5-4-,10-6-;
InChIKeySKRMKAZLYLSJMP-ICHDRJDBSA-N
XLogP4.82
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole?
The IUPAC name of ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole (CID 143818471) is ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole.
What is the SMILES notation for ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole?
The canonical SMILES for ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole is CC.CC(/C=C\C(C)n1cnc(C)c1)=C/COC(F)(F)F.
What is the InChIKey of ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole?
The InChIKey is SKRMKAZLYLSJMP-ICHDRJDBSA-N. The full InChI is InChI=1S/C13H17F3N2O.C2H6/c1-10(6-7-19-13(14,15)16)4-5-12(3)18-8-11(2)17-9-18;1-2/h4-6,8-9,12H,7H2,1-3H3;1-2H3/b5-4-,10-6-;.
What are the key properties of ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole?
ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole has a molecular weight of 304.36 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[(3Z,5Z)-5-methyl-7-(trifluoromethoxy)hepta-3,5-dien-2-yl]imidazole is sourced from PubChem (CID 143818471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).