N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline

C18H17F2N3O2 — CID 126791624

IUPACN-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1noc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H17F2N3O2/c1-2-9-24-16-6-4-3-5-15(16)21-11-17-22-18(25-23-17)13-8-7-12(19)10-14(13)20/h3-8,10,21H,2,9,11H2,1H3
InChIKeyFOPYGFGVIRNXGG-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.42
Rot. Bonds7

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

N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline (PubChem CID 126791624) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline.

Molecular Properties

Compound NameN-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline
PubChem CID126791624
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC NameN-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline
SMILESCCCOc1ccccc1NCc1noc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H17F2N3O2/c1-2-9-24-16-6-4-3-5-15(16)21-11-17-22-18(25-23-17)13-8-7-12(19)10-14(13)20/h3-8,10,21H,2,9,11H2,1H3
InChIKeyFOPYGFGVIRNXGG-UHFFFAOYSA-N
XLogP4.42
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline?
The IUPAC name of N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline (CID 126791624) is N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline.
What is the SMILES notation for N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline?
The canonical SMILES for N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline is CCCOc1ccccc1NCc1noc(-c2ccc(F)cc2F)n1.
What is the InChIKey of N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline?
The InChIKey is FOPYGFGVIRNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-2-9-24-16-6-4-3-5-15(16)21-11-17-22-18(25-23-17)13-8-7-12(19)10-14(13)20/h3-8,10,21H,2,9,11H2,1H3.
What are the key properties of N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline?
N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline has a molecular weight of 345.35 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-propoxyaniline is sourced from PubChem (CID 126791624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).