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

C9H9F3IN3O2 — CID 67993028

IUPAC2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
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)
InChIKeyURWAATJYTXMMSV-UHFFFAOYSA-N
MW375.09 g/mol
LogP2.85
Rot. Bonds1

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

2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 67993028) has the molecular formula C9H9F3IN3O2 and a molecular weight of 375.09 g/mol. Its IUPAC name is 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID67993028
Molecular FormulaC9H9F3IN3O2
Molecular Weight375.09 g/mol
Exact Mass374.97
IUPAC Name2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
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)
InChIKeyURWAATJYTXMMSV-UHFFFAOYSA-N
XLogP2.85
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.09
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carboxylic acid?
The IUPAC name of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 67993028) is 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid 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-carboxylic acid?
The InChIKey is URWAATJYTXMMSV-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid?
2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 375.09 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67993028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).