5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline

C21H24FN3O5 — CID 141309836

IUPAC5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline
SMILESCOc1cc(OC)cc(-c2ncn(C)c2-c2cc(NF)c(OC)c(OC)c2OC)c1
InChIInChI=1S/C21H24FN3O5/c1-25-11-23-17(12-7-13(26-2)9-14(8-12)27-3)18(25)15-10-16(24-22)20(29-5)21(30-6)19(15)28-4/h7-11,24H,1-6H3
InChIKeyVBEBLXRWBZMRJK-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.09
Rot. Bonds8

About 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline

5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline (PubChem CID 141309836) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline.

Molecular Properties

Compound Name5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline
PubChem CID141309836
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline
SMILESCOc1cc(OC)cc(-c2ncn(C)c2-c2cc(NF)c(OC)c(OC)c2OC)c1
InChIInChI=1S/C21H24FN3O5/c1-25-11-23-17(12-7-13(26-2)9-14(8-12)27-3)18(25)15-10-16(24-22)20(29-5)21(30-6)19(15)28-4/h7-11,24H,1-6H3
InChIKeyVBEBLXRWBZMRJK-UHFFFAOYSA-N
XLogP4.09
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline?
The IUPAC name of 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline (CID 141309836) is 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline.
What is the SMILES notation for 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline?
The canonical SMILES for 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline is COc1cc(OC)cc(-c2ncn(C)c2-c2cc(NF)c(OC)c(OC)c2OC)c1.
What is the InChIKey of 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline?
The InChIKey is VBEBLXRWBZMRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-25-11-23-17(12-7-13(26-2)9-14(8-12)27-3)18(25)15-10-16(24-22)20(29-5)21(30-6)19(15)28-4/h7-11,24H,1-6H3.
What are the key properties of 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline?
5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline has a molecular weight of 417.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dimethoxyphenyl)-3-methylimidazol-4-yl]-N-fluoro-2,3,4-trimethoxyaniline is sourced from PubChem (CID 141309836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).