methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate

C17H23F3N2O2 — CID 169086339

IUPACmethyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nc(C(F)(F)F)cn3C(C)C)(CC1)CC2
InChIInChI=1S/C17H23F3N2O2/c1-11(2)22-10-12(17(18,19)20)21-13(22)15-4-7-16(8-5-15,9-6-15)14(23)24-3/h10-11H,4-9H2,1-3H3
InChIKeyIPTKGVKWQWPEEA-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.25
Rot. Bonds3

About methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 169086339) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID169086339
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Namemethyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3nc(C(F)(F)F)cn3C(C)C)(CC1)CC2
InChIInChI=1S/C17H23F3N2O2/c1-11(2)22-10-12(17(18,19)20)21-13(22)15-4-7-16(8-5-15,9-6-15)14(23)24-3/h10-11H,4-9H2,1-3H3
InChIKeyIPTKGVKWQWPEEA-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-3-cyclohexyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 58437103
methyl (2S)-3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 58437127
Methyl 3-cyclohexyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 67130756
Methyl 3-cyclopentyl-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoate
CID 67314579
[4-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 169086353
[4-[1-Propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate
CID 169086357
Methyl 4-(5-(trifluoromethyl)-1H-imidazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 169086378
Methyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cubane-1-carboxylate
CID 169702661
methyl 4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 169811227
Ethyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]cyclohexane-1-carboxylate
CID 170316912
[4-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methanol
CID 170316945
Methyl 4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]cubane-1-carboxylate
CID 176105322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate (CID 169086339) is methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3nc(C(F)(F)F)cn3C(C)C)(CC1)CC2.
What is the InChIKey of methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is IPTKGVKWQWPEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-11(2)22-10-12(17(18,19)20)21-13(22)15-4-7-16(8-5-15,9-6-15)14(23)24-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 169086339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).