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

C14H18FN3O2 — CID 116702314

IUPAC3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCCC(OCC)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C14H18FN3O2/c1-3-5-12(19-4-2)13-17-14(20-18-13)10-8-9(16)6-7-11(10)15/h6-8,12H,3-5,16H2,1-2H3
InChIKeyBLXSEHJMUAPVOG-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.34
Rot. Bonds6

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

3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 116702314) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID116702314
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCCC(OCC)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C14H18FN3O2/c1-3-5-12(19-4-2)13-17-14(20-18-13)10-8-9(16)6-7-11(10)15/h6-8,12H,3-5,16H2,1-2H3
InChIKeyBLXSEHJMUAPVOG-UHFFFAOYSA-N
XLogP3.34
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.34
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

4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 60836239
4-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904268
2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702429
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116702182
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 116702314) is 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is CCCC(OCC)c1noc(-c2cc(N)ccc2F)n1.
What is the InChIKey of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is BLXSEHJMUAPVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-3-5-12(19-4-2)13-17-14(20-18-13)10-8-9(16)6-7-11(10)15/h6-8,12H,3-5,16H2,1-2H3.
What are the key properties of 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 279.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 116702314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).