3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

C15H17FN4 — CID 107119304

IUPAC3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCCc1cn(Cc2cccc(C#N)c2F)cn1
InChIInChI=1S/C15H17FN4/c1-2-18-7-6-14-10-20(11-19-14)9-13-5-3-4-12(8-17)15(13)16/h3-5,10-11,18H,2,6-7,9H2,1H3
InChIKeyWATSFJBREBMYKB-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.09
Rot. Bonds6

About 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 107119304) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID107119304
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESCCNCCc1cn(Cc2cccc(C#N)c2F)cn1
InChIInChI=1S/C15H17FN4/c1-2-18-7-6-14-10-20(11-19-14)9-13-5-3-4-12(8-17)15(13)16/h3-5,10-11,18H,2,6-7,9H2,1H3
InChIKeyWATSFJBREBMYKB-UHFFFAOYSA-N
XLogP2.09
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (CID 107119304) is 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is CCNCCc1cn(Cc2cccc(C#N)c2F)cn1.
What is the InChIKey of 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is WATSFJBREBMYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-2-18-7-6-14-10-20(11-19-14)9-13-5-3-4-12(8-17)15(13)16/h3-5,10-11,18H,2,6-7,9H2,1H3.
What are the key properties of 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).