2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

C15H20FN3O2 — CID 116740874

IUPAC2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESCCOC(CC)(CC)c1noc(-c2cccc(F)c2N)n1
InChIInChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)10-8-7-9-11(16)12(10)17/h7-9H,4-6,17H2,1-3H3
InChIKeyZNBMIXRWUAMPNC-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.51
Rot. Bonds6

About 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline

2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (PubChem CID 116740874) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
PubChem CID116740874
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
SMILESCCOC(CC)(CC)c1noc(-c2cccc(F)c2N)n1
InChIInChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)10-8-7-9-11(16)12(10)17/h7-9H,4-6,17H2,1-3H3
InChIKeyZNBMIXRWUAMPNC-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-chloro-6-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051243
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
3-chloro-2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741046
[3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116740949
5-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 116740903
3-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324868
3-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741125
2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740580
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928508
2-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81497947
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The IUPAC name of 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline (CID 116740874) is 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline.
What is the SMILES notation for 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The canonical SMILES for 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is CCOC(CC)(CC)c1noc(-c2cccc(F)c2N)n1.
What is the InChIKey of 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
The InChIKey is ZNBMIXRWUAMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-4-15(5-2,20-6-3)14-18-13(21-19-14)10-8-7-9-11(16)12(10)17/h7-9H,4-6,17H2,1-3H3.
What are the key properties of 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline?
2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-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 2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline is sourced from PubChem (CID 116740874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).