2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole

C13H17F3N2 — CID 175946935

IUPAC2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C12CCC(CC1)CC2
InChIInChI=1S/C13H17F3N2/c1-18-8-10(13(14,15)16)17-11(18)12-5-2-9(3-6-12)4-7-12/h8-9H,2-7H2,1H3
InChIKeyNSGPSAONKCAITM-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.66
Rot. Bonds1

About 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole

2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 175946935) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole
PubChem CID175946935
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C12CCC(CC1)CC2
InChIInChI=1S/C13H17F3N2/c1-18-8-10(13(14,15)16)17-11(18)12-5-2-9(3-6-12)4-7-12/h8-9H,2-7H2,1H3
InChIKeyNSGPSAONKCAITM-UHFFFAOYSA-N
XLogP3.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole (CID 175946935) is 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole is Cn1cc(C(F)(F)F)nc1C12CCC(CC1)CC2.
What is the InChIKey of 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is NSGPSAONKCAITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-18-8-10(13(14,15)16)17-11(18)12-5-2-9(3-6-12)4-7-12/h8-9H,2-7H2,1H3.
What are the key properties of 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole?
2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 258.29 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.2]octanyl)-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 175946935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).