2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole

C12H15F3N2 — CID 146359504

IUPAC2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole
SMILESCCC1=NC2=CC(C(F)(F)F)=CCCC2N1C
InChIInChI=1S/C12H15F3N2/c1-3-11-16-9-7-8(12(13,14)15)5-4-6-10(9)17(11)2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyGKYAHDRQBHRILK-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.28
Rot. Bonds1

About 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole

2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole (PubChem CID 146359504) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole
PubChem CID146359504
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole
SMILESCCC1=NC2=CC(C(F)(F)F)=CCCC2N1C
InChIInChI=1S/C12H15F3N2/c1-3-11-16-9-7-8(12(13,14)15)5-4-6-10(9)17(11)2/h5,7,10H,3-4,6H2,1-2H3
InChIKeyGKYAHDRQBHRILK-UHFFFAOYSA-N
XLogP3.28
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole?
The IUPAC name of 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole (CID 146359504) is 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole?
The canonical SMILES for 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole is CCC1=NC2=CC(C(F)(F)F)=CCCC2N1C.
What is the InChIKey of 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole?
The InChIKey is GKYAHDRQBHRILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-3-11-16-9-7-8(12(13,14)15)5-4-6-10(9)17(11)2/h5,7,10H,3-4,6H2,1-2H3.
What are the key properties of 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole?
2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole has a molecular weight of 244.26 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 146359504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).