[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate

C17H25F3N2O3S — CID 169086357

IUPAC[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate
SMILESCC(C)n1cc(C(F)(F)F)nc1C12CCC(COS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C17H25F3N2O3S/c1-12(2)22-10-13(17(18,19)20)21-14(22)16-7-4-15(5-8-16,6-9-16)11-25-26(3,23)24/h10,12H,4-9,11H2,1-3H3
InChIKeyBOKXKWWOPUJHHJ-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.05
Rot. Bonds5

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

[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate (PubChem CID 169086357) has the molecular formula C17H25F3N2O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate
PubChem CID169086357
Molecular FormulaC17H25F3N2O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC Name[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate
SMILESCC(C)n1cc(C(F)(F)F)nc1C12CCC(COS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C17H25F3N2O3S/c1-12(2)22-10-13(17(18,19)20)21-14(22)16-7-4-15(5-8-16,6-9-16)11-25-26(3,23)24/h10,12H,4-9,11H2,1-3H3
InChIKeyBOKXKWWOPUJHHJ-UHFFFAOYSA-N
XLogP4.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The IUPAC name of [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate (CID 169086357) is [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate.
What is the SMILES notation for [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The canonical SMILES for [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate is CC(C)n1cc(C(F)(F)F)nc1C12CCC(COS(C)(=O)=O)(CC1)CC2.
What is the InChIKey of [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The InChIKey is BOKXKWWOPUJHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3S/c1-12(2)22-10-13(17(18,19)20)21-14(22)16-7-4-15(5-8-16,6-9-16)11-25-26(3,23)24/h10,12H,4-9,11H2,1-3H3.
What are the key properties of [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate has a molecular weight of 394.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]methyl methanesulfonate is sourced from PubChem (CID 169086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).