methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate

C14H12FN3O2 — CID 11108504

IUPACmethyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H12FN3O2/c1-20-14(19)5-12-7-17-9-18(12)8-10-2-3-11(6-16)13(15)4-10/h2-4,7,9H,5,8H2,1H3
InChIKeyZNILCSXUAAIDMK-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate

methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate (PubChem CID 11108504) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate
PubChem CID11108504
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Namemethyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate
SMILESCOC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H12FN3O2/c1-20-14(19)5-12-7-17-9-18(12)8-10-2-3-11(6-16)13(15)4-10/h2-4,7,9H,5,8H2,1H3
InChIKeyZNILCSXUAAIDMK-UHFFFAOYSA-N
XLogP1.66
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate (CID 11108504) is methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate is COC(=O)Cc1cncn1Cc1ccc(C#N)c(F)c1.
What is the InChIKey of methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate?
The InChIKey is ZNILCSXUAAIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-20-14(19)5-12-7-17-9-18(12)8-10-2-3-11(6-16)13(15)4-10/h2-4,7,9H,5,8H2,1H3.
What are the key properties of methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate?
methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate has a molecular weight of 273.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]acetate is sourced from PubChem (CID 11108504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).