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

C15H11ClFN3O — CID 81260859

IUPAC2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)ccc1-c1noc(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C15H11ClFN3O/c1-8-6-10(17)3-4-11(8)14-19-15(21-20-14)9-2-5-12(16)13(18)7-9/h2-7H,18H2,1H3
InChIKeyLTWYTMCOFJCVOZ-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.09
Rot. Bonds2

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

2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 81260859) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID81260859
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(F)ccc1-c1noc(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C15H11ClFN3O/c1-8-6-10(17)3-4-11(8)14-19-15(21-20-14)9-2-5-12(16)13(18)7-9/h2-7H,18H2,1H3
InChIKeyLTWYTMCOFJCVOZ-UHFFFAOYSA-N
XLogP4.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-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-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 81260859) is 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(F)ccc1-c1noc(-c2ccc(Cl)c(N)c2)n1.
What is the InChIKey of 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LTWYTMCOFJCVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-8-6-10(17)3-4-11(8)14-19-15(21-20-14)9-2-5-12(16)13(18)7-9/h2-7H,18H2,1H3.
What are the key properties of 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 303.72 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 81260859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).