2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline

C20H14FN3O2 — CID 118730588

IUPAC2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F
InChIInChI=1S/C20H14FN3O2/c21-17-12-14(8-11-18(17)22)20-23-19(24-26-20)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,22H2
InChIKeyKSXHRCBUKXKYBA-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.92
Rot. Bonds4

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

2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 118730588) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID118730588
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F
InChIInChI=1S/C20H14FN3O2/c21-17-12-14(8-11-18(17)22)20-23-19(24-26-20)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,22H2
InChIKeyKSXHRCBUKXKYBA-UHFFFAOYSA-N
XLogP4.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]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 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 118730588) is 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KSXHRCBUKXKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c21-17-12-14(8-11-18(17)22)20-23-19(24-26-20)13-6-9-16(10-7-13)25-15-4-2-1-3-5-15/h1-12H,22H2.
What are the key properties of 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 347.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 118730588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).