5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline

C12H14FN3O2S — CID 55215710

IUPAC5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline
SMILESCCCOc1cc(Sc2nnc(C)o2)c(N)cc1F
InChIInChI=1S/C12H14FN3O2S/c1-3-4-17-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)18-12/h5-6H,3-4,14H2,1-2H3
InChIKeyLBXDRBJUYQYXHW-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.04
Rot. Bonds5

About 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline

5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline (PubChem CID 55215710) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline.

Molecular Properties

Compound Name5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline
PubChem CID55215710
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline
SMILESCCCOc1cc(Sc2nnc(C)o2)c(N)cc1F
InChIInChI=1S/C12H14FN3O2S/c1-3-4-17-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)18-12/h5-6H,3-4,14H2,1-2H3
InChIKeyLBXDRBJUYQYXHW-UHFFFAOYSA-N
XLogP3.04
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline?
The IUPAC name of 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline (CID 55215710) is 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline.
What is the SMILES notation for 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline?
The canonical SMILES for 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline is CCCOc1cc(Sc2nnc(C)o2)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline?
The InChIKey is LBXDRBJUYQYXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-3-4-17-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)18-12/h5-6H,3-4,14H2,1-2H3.
What are the key properties of 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline?
5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline has a molecular weight of 283.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-4-propoxyaniline is sourced from PubChem (CID 55215710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).