[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate

C13H10FN3O2 — CID 70039945

IUPAC[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate
SMILESCC(=O)Oc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H10FN3O2/c1-9(18)19-13-6-16-8-17(13)7-10-2-3-11(5-15)12(14)4-10/h2-4,6,8H,7H2,1H3
InChIKeyJJCSGNJFYQIMPO-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.87
Rot. Bonds3

About [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate

[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate (PubChem CID 70039945) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate.

Molecular Properties

Compound Name[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate
PubChem CID70039945
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate
SMILESCC(=O)Oc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H10FN3O2/c1-9(18)19-13-6-16-8-17(13)7-10-2-3-11(5-15)12(14)4-10/h2-4,6,8H,7H2,1H3
InChIKeyJJCSGNJFYQIMPO-UHFFFAOYSA-N
XLogP1.87
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate?
The IUPAC name of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate (CID 70039945) is [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate.
What is the SMILES notation for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate?
The canonical SMILES for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate is CC(=O)Oc1cncn1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate?
The InChIKey is JJCSGNJFYQIMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-9(18)19-13-6-16-8-17(13)7-10-2-3-11(5-15)12(14)4-10/h2-4,6,8H,7H2,1H3.
What are the key properties of [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate?
[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate has a molecular weight of 259.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl] acetate is sourced from PubChem (CID 70039945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).