2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C9H8F3IN3O2- — CID 154076860

IUPAC2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C([O-])N1CCCC1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H9F3IN3O2/c10-9(11,12)5-6(13)15-7(14-5)4-2-1-3-16(4)8(17)18/h4H,1-3H2,(H,14,15)(H,17,18)/p-1
InChIKeyURWAATJYTXMMSV-UHFFFAOYSA-M
MW374.08 g/mol
LogP1.51
Rot. Bonds1

About 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 154076860) has the molecular formula C9H8F3IN3O2- and a molecular weight of 374.08 g/mol. Its IUPAC name is 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID154076860
Molecular FormulaC9H8F3IN3O2-
Molecular Weight374.08 g/mol
Exact Mass373.96
IUPAC Name2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C([O-])N1CCCC1c1nc(I)c(C(F)(F)F)[nH]1
InChIInChI=1S/C9H9F3IN3O2/c10-9(11,12)5-6(13)15-7(14-5)4-2-1-3-16(4)8(17)18/h4H,1-3H2,(H,14,15)(H,17,18)/p-1
InChIKeyURWAATJYTXMMSV-UHFFFAOYSA-M
XLogP1.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 154076860) is 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is O=C([O-])N1CCCC1c1nc(I)c(C(F)(F)F)[nH]1.
What is the InChIKey of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is URWAATJYTXMMSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3IN3O2/c10-9(11,12)5-6(13)15-7(14-5)4-2-1-3-16(4)8(17)18/h4H,1-3H2,(H,14,15)(H,17,18)/p-1.
What are the key properties of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 374.08 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154076860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).