methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

C11H11F3N2O2 — CID 169086401

IUPACmethyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3ncc(C(F)(F)F)[nH]3)(C1)C2
InChIInChI=1S/C11H11F3N2O2/c1-18-8(17)10-3-9(4-10,5-10)7-15-2-6(16-7)11(12,13)14/h2H,3-5H2,1H3,(H,15,16)
InChIKeyRPIAWGJMGXFBPT-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.02
Rot. Bonds2

About methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 169086401) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID169086401
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Namemethyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3ncc(C(F)(F)F)[nH]3)(C1)C2
InChIInChI=1S/C11H11F3N2O2/c1-18-8(17)10-3-9(4-10,5-10)7-15-2-6(16-7)11(12,13)14/h2H,3-5H2,1H3,(H,15,16)
InChIKeyRPIAWGJMGXFBPT-UHFFFAOYSA-N
XLogP2.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 169086401) is methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3ncc(C(F)(F)F)[nH]3)(C1)C2.
What is the InChIKey of methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is RPIAWGJMGXFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-18-8(17)10-3-9(4-10,5-10)7-15-2-6(16-7)11(12,13)14/h2H,3-5H2,1H3,(H,15,16).
What are the key properties of methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 260.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 169086401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).