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

C16H13F2N3OS — CID 6486782

IUPAC4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3F)o2)cc1
InChIInChI=1S/C16H13F2N3OS/c17-12-5-7-13(8-6-12)19-9-15-20-21-16(22-15)23-10-11-3-1-2-4-14(11)18/h1-8,19H,9-10H2
InChIKeyURQMUZKHXHWNBE-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.25
Rot. Bonds6

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

4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 6486782) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID6486782
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1ccc(NCc2nnc(SCc3ccccc3F)o2)cc1
InChIInChI=1S/C16H13F2N3OS/c17-12-5-7-13(8-6-12)19-9-15-20-21-16(22-15)23-10-11-3-1-2-4-14(11)18/h1-8,19H,9-10H2
InChIKeyURQMUZKHXHWNBE-UHFFFAOYSA-N
XLogP4.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-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-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 6486782) is 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is Fc1ccc(NCc2nnc(SCc3ccccc3F)o2)cc1.
What is the InChIKey of 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is URQMUZKHXHWNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-12-5-7-13(8-6-12)19-9-15-20-21-16(22-15)23-10-11-3-1-2-4-14(11)18/h1-8,19H,9-10H2.
What are the key properties of 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 333.36 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 6486782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).