5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C14H10ClFN4O — CID 107811657

IUPAC5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1
InChIInChI=1S/C14H10ClFN4O/c15-11-5-7(1-2-12(11)16)13-19-14(21-20-13)8-3-9(17)6-10(18)4-8/h1-6H,17-18H2
InChIKeyMRKOBDOFWDRUML-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.36
Rot. Bonds2

About 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811657) has the molecular formula C14H10ClFN4O and a molecular weight of 304.71 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811657
Molecular FormulaC14H10ClFN4O
Molecular Weight304.71 g/mol
Exact Mass304.05
IUPAC Name5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1
InChIInChI=1S/C14H10ClFN4O/c15-11-5-7(1-2-12(11)16)13-19-14(21-20-13)8-3-9(17)6-10(18)4-8/h1-6H,17-18H2
InChIKeyMRKOBDOFWDRUML-UHFFFAOYSA-N
XLogP3.36
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine 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 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811657) is 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is Nc1cc(N)cc(-c2nc(-c3ccc(F)c(Cl)c3)no2)c1.
What is the InChIKey of 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is MRKOBDOFWDRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O/c15-11-5-7(1-2-12(11)16)13-19-14(21-20-13)8-3-9(17)6-10(18)4-8/h1-6H,17-18H2.
What are the key properties of 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 304.71 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).