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

C12H14FN3O2 — CID 107795654

IUPAC4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCCOCCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3O2/c1-2-17-6-5-11-15-12(18-16-11)9-4-3-8(14)7-10(9)13/h3-4,7H,2,5-6,14H2,1H3
InChIKeyOJZYEVXBAYYXCK-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.04
Rot. Bonds5

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

4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (PubChem CID 107795654) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
PubChem CID107795654
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
SMILESCCOCCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C12H14FN3O2/c1-2-17-6-5-11-15-12(18-16-11)9-4-3-8(14)7-10(9)13/h3-4,7H,2,5-6,14H2,1H3
InChIKeyOJZYEVXBAYYXCK-UHFFFAOYSA-N
XLogP2.04
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
3-fluoro-4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795420
2-[4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 106814604
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795618
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
CID 106814688
3-chloro-4-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 61398974
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814794

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The IUPAC name of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline (CID 107795654) is 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The canonical SMILES for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is CCOCCc1noc(-c2ccc(N)cc2F)n1.
What is the InChIKey of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
The InChIKey is OJZYEVXBAYYXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-2-17-6-5-11-15-12(18-16-11)9-4-3-8(14)7-10(9)13/h3-4,7H,2,5-6,14H2,1H3.
What are the key properties of 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline?
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline has a molecular weight of 251.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline is sourced from PubChem (CID 107795654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).