methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate

C13H13FN2O2 — CID 70825049

IUPACmethyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cnc(F)c1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)6-10-4-2-3-5-11(10)7-16-8-12(14)15-9-16/h2-5,8-9H,6-7H2,1H3
InChIKeyCNWIYQWNCVDWNE-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate

methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate (PubChem CID 70825049) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate
PubChem CID70825049
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cnc(F)c1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)6-10-4-2-3-5-11(10)7-16-8-12(14)15-9-16/h2-5,8-9H,6-7H2,1H3
InChIKeyCNWIYQWNCVDWNE-UHFFFAOYSA-N
XLogP1.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate (CID 70825049) is methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cn1cnc(F)c1.
What is the InChIKey of methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate?
The InChIKey is CNWIYQWNCVDWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-13(17)6-10-4-2-3-5-11(10)7-16-8-12(14)15-9-16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate?
methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate has a molecular weight of 248.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 70825049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).