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

C16H14FN3O2 — CID 110652994

IUPAC4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C16H14FN3O2/c1-21-14-8-2-11(3-9-14)16-20-19-15(22-16)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3
InChIKeyDZHZCBVNONJWPU-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.50
Rot. Bonds5

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

4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110652994) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110652994
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C16H14FN3O2/c1-21-14-8-2-11(3-9-14)16-20-19-15(22-16)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3
InChIKeyDZHZCBVNONJWPU-UHFFFAOYSA-N
XLogP3.50
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110652994) is 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccc(-c2nnc(CNc3ccc(F)cc3)o2)cc1.
What is the InChIKey of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is DZHZCBVNONJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-21-14-8-2-11(3-9-14)16-20-19-15(22-16)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3.
What are the key properties of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 299.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110652994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).