1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine

C18H18FN3O — CID 123748842

IUPAC1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine
SMILESCCON=C(c1ccc(C#CC2CC2)cc1)C(F)n1ccnc1
InChIInChI=1S/C18H18FN3O/c1-2-23-21-17(18(19)22-12-11-20-13-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-14,18H,2-4H2,1H3
InChIKeyGDTKPDRYAMUVDM-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.55
Rot. Bonds5

About 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine

1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine (PubChem CID 123748842) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine.

Molecular Properties

Compound Name1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine
PubChem CID123748842
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine
SMILESCCON=C(c1ccc(C#CC2CC2)cc1)C(F)n1ccnc1
InChIInChI=1S/C18H18FN3O/c1-2-23-21-17(18(19)22-12-11-20-13-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-14,18H,2-4H2,1H3
InChIKeyGDTKPDRYAMUVDM-UHFFFAOYSA-N
XLogP3.55
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine?
The IUPAC name of 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine (CID 123748842) is 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine.
What is the SMILES notation for 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine?
The canonical SMILES for 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine is CCON=C(c1ccc(C#CC2CC2)cc1)C(F)n1ccnc1.
What is the InChIKey of 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine?
The InChIKey is GDTKPDRYAMUVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-2-23-21-17(18(19)22-12-11-20-13-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-14,18H,2-4H2,1H3.
What are the key properties of 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine?
1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine has a molecular weight of 311.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylethynyl)phenyl]-N-ethoxy-2-fluoro-2-imidazol-1-ylethanimine is sourced from PubChem (CID 123748842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).