2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

C13H16FN3O2 — CID 116702020

IUPAC2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCOC(CC)c1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C13H16FN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyCTZXAGPNHJDGSQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.95
Rot. Bonds5

About 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline

2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 116702020) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID116702020
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCOC(CC)c1noc(-c2cc(F)ccc2N)n1
InChIInChI=1S/C13H16FN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyCTZXAGPNHJDGSQ-UHFFFAOYSA-N
XLogP2.95
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116702014
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702036
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632760
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314
2-[2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116702123
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 136965242
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 116702020) is 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is CCOC(CC)c1noc(-c2cc(F)ccc2N)n1.
What is the InChIKey of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is CTZXAGPNHJDGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 265.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 116702020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).