3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H14FN3O2 — CID 107795571

IUPAC3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(CC3CCOC3)no2)c(F)c1
InChIInChI=1S/C13H14FN3O2/c14-11-6-9(15)1-2-10(11)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2
InChIKeyBECZKZPCRWGKNQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.04
Rot. Bonds3

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

3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107795571) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107795571
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(CC3CCOC3)no2)c(F)c1
InChIInChI=1S/C13H14FN3O2/c14-11-6-9(15)1-2-10(11)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2
InChIKeyBECZKZPCRWGKNQ-UHFFFAOYSA-N
XLogP2.04
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107795571) is 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(CC3CCOC3)no2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BECZKZPCRWGKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-11-6-9(15)1-2-10(11)13-16-12(17-19-13)5-8-3-4-18-7-8/h1-2,6,8H,3-5,7,15H2.
What are the key properties of 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 263.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107795571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).