[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

C18H19ClFN4O3+ — CID 9371148

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (PubChem CID 9371148) has the molecular formula C18H19ClFN4O3+ and a molecular weight of 393.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

Molecular Properties

• Compound Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• PubChem CID: 9371148
• Molecular Formula: C18H19ClFN4O3+
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.11
• IUPAC Name: [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium
• SMILES: CCC[NH+](CC(=O)Nc1ccc(F)c(Cl)c1)Cc1nnc(-c2ccco2)o1
• InChI: InChI=1S/C18H18ClFN4O3/c1-2-7-24(10-16(25)21-12-5-6-14(20)13(19)9-12)11-17-22-23-18(27-17)15-4-3-8-26-15/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,25)/p+1
• InChIKey: WENSXJJAPGBTIS-UHFFFAOYSA-O
• XLogP: 2.56
• TPSA: 85.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium (CID 9371148) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium.

What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is CCC[NH+](CC(=O)Nc1ccc(F)c(Cl)c1)Cc1nnc(-c2ccco2)o1.

What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

The InChIKey is WENSXJJAPGBTIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClFN4O3/c1-2-7-24(10-16(25)21-12-5-6-14(20)13(19)9-12)11-17-22-23-18(27-17)15-4-3-8-26-15/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,25)/p+1.

What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium?

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium has a molecular weight of 393.83 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-propylazanium is sourced from PubChem (CID 9371148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).