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

C13H14FN3O2 — CID 43100122

IUPAC5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)ccc1-c1nc(CC2CCCO2)no1
InChIInChI=1S/C13H14FN3O2/c14-8-3-4-10(11(15)6-8)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2
InChIKeyOFSCOKGPWHRJBW-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.18
Rot. Bonds3

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

5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 43100122) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID43100122
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)ccc1-c1nc(CC2CCCO2)no1
InChIInChI=1S/C13H14FN3O2/c14-8-3-4-10(11(15)6-8)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2
InChIKeyOFSCOKGPWHRJBW-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 43100122) is 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(F)ccc1-c1nc(CC2CCCO2)no1.
What is the InChIKey of 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is OFSCOKGPWHRJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-8-3-4-10(11(15)6-8)13-16-12(17-19-13)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,15H2.
What are the key properties of 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 263.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 43100122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).