4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile

C13H8F3N3O2 — CID 22464389

IUPAC4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C=O)cc1OC(F)(F)F
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)21-12-3-9(1-2-10(12)4-17)6-19-8-18-5-11(19)7-20/h1-3,5,7-8H,6H2
InChIKeyHOGCDUINWNJWEP-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.51
Rot. Bonds4

About 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile

4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 22464389) has the molecular formula C13H8F3N3O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile
PubChem CID22464389
Molecular FormulaC13H8F3N3O2
Molecular Weight295.22 g/mol
Exact Mass295.06
IUPAC Name4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Cn2cncc2C=O)cc1OC(F)(F)F
InChIInChI=1S/C13H8F3N3O2/c14-13(15,16)21-12-3-9(1-2-10(12)4-17)6-19-8-18-5-11(19)7-20/h1-3,5,7-8H,6H2
InChIKeyHOGCDUINWNJWEP-UHFFFAOYSA-N
XLogP2.51
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile 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 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile (CID 22464389) is 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile is N#Cc1ccc(Cn2cncc2C=O)cc1OC(F)(F)F.
What is the InChIKey of 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is HOGCDUINWNJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2/c14-13(15,16)21-12-3-9(1-2-10(12)4-17)6-19-8-18-5-11(19)7-20/h1-3,5,7-8H,6H2.
What are the key properties of 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile?
4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 295.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-formylimidazol-1-yl)methyl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 22464389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).