4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C21H16FN3O — CID 23004496

IUPAC4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(NC(c2ccccc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H16FN3O/c22-17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)21-25-24-20(26-21)16-9-5-2-6-10-16/h1-14,19,23H
InChIKeyXDQVIMBEZMUGQY-UHFFFAOYSA-N
MW345.38 g/mol
LogP5.08
Rot. Bonds5

About 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 23004496) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID23004496
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(NC(c2ccccc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H16FN3O/c22-17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)21-25-24-20(26-21)16-9-5-2-6-10-16/h1-14,19,23H
InChIKeyXDQVIMBEZMUGQY-UHFFFAOYSA-N
XLogP5.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline 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-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 23004496) is 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Fc1ccc(NC(c2ccccc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is XDQVIMBEZMUGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-17-11-13-18(14-12-17)23-19(15-7-3-1-4-8-15)21-25-24-20(26-21)16-9-5-2-6-10-16/h1-14,19,23H.
What are the key properties of 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 345.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 23004496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).