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

C15H20FN3O2 — CID 116740948

IUPAC3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCOC(CC)(CC)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)11-9-10(17)7-8-12(11)16/h7-9H,4-6,17H2,1-3H3
InChIKeyCBHGNNXLEZXNKX-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.51
Rot. Bonds6

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

3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (PubChem CID 116740948) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
PubChem CID116740948
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
SMILESCCOC(CC)(CC)c1noc(-c2cc(N)ccc2F)n1
InChIInChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)11-9-10(17)7-8-12(11)16/h7-9H,4-6,17H2,1-3H3
InChIKeyCBHGNNXLEZXNKX-UHFFFAOYSA-N
XLogP3.51
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.51
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-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 116740874
2-chloro-6-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051243
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
3-chloro-2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741046
5-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 116740903
4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 60836239
3-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326096
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116741164
[3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116740949
2-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61326714
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline (CID 116740948) is 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is CCOC(CC)(CC)c1noc(-c2cc(N)ccc2F)n1.
What is the InChIKey of 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
The InChIKey is CBHGNNXLEZXNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)11-9-10(17)7-8-12(11)16/h7-9H,4-6,17H2,1-3H3.
What are the key properties of 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline?
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline has a molecular weight of 293.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 116740948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).