4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline

C18H14FN5O — CID 46507006

IUPAC4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1
InChIInChI=1S/C18H14FN5O/c19-14-3-1-2-13(8-14)17-22-18(25-23-17)16-10-24(11-21-16)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9,20H2
InChIKeyCGWRDDDPKQGUBY-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.37
Rot. Bonds4

About 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline

4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline (PubChem CID 46507006) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
PubChem CID46507006
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC Name4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1
InChIInChI=1S/C18H14FN5O/c19-14-3-1-2-13(8-14)17-22-18(25-23-17)16-10-24(11-21-16)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9,20H2
InChIKeyCGWRDDDPKQGUBY-UHFFFAOYSA-N
XLogP3.37
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline (CID 46507006) is 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1.
What is the InChIKey of 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
The InChIKey is CGWRDDDPKQGUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c19-14-3-1-2-13(8-14)17-22-18(25-23-17)16-10-24(11-21-16)9-12-4-6-15(20)7-5-12/h1-8,10-11H,9,20H2.
What are the key properties of 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline?
4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline has a molecular weight of 335.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 46507006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).