3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H12FN3O2 — CID 114002284

IUPAC3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C11H12FN3O2/c1-16-5-4-10-14-11(17-15-10)8-3-2-7(13)6-9(8)12/h2-3,6H,4-5,13H2,1H3
InChIKeyKOCUNBHHVNCMMV-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.65
Rot. Bonds4

About 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 114002284) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID114002284
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOCCc1noc(-c2ccc(N)cc2F)n1
InChIInChI=1S/C11H12FN3O2/c1-16-5-4-10-14-11(17-15-10)8-3-2-7(13)6-9(8)12/h2-3,6H,4-5,13H2,1H3
InChIKeyKOCUNBHHVNCMMV-UHFFFAOYSA-N
XLogP1.65
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.65
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-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795654
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637
3-fluoro-4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795420
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
3-fluoro-4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795650
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
3-fluoro-4-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795545
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 114002284) is 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline is COCCc1noc(-c2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KOCUNBHHVNCMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-16-5-4-10-14-11(17-15-10)8-3-2-7(13)6-9(8)12/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline?
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 237.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 114002284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).