3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol

C11H12FN3O4 — CID 117425975

IUPAC3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(F)c(-c2noc(CN)n2)c1OC
InChIInChI=1S/C11H12FN3O4/c1-17-6-3-5(16)9(12)8(10(6)18-2)11-14-7(4-13)19-15-11/h3,16H,4,13H2,1-2H3
InChIKeyWCMKNWZBUWJHEO-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.06
Rot. Bonds4

About 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol

3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol (PubChem CID 117425975) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol.

Molecular Properties

Compound Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
PubChem CID117425975
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(F)c(-c2noc(CN)n2)c1OC
InChIInChI=1S/C11H12FN3O4/c1-17-6-3-5(16)9(12)8(10(6)18-2)11-14-7(4-13)19-15-11/h3,16H,4,13H2,1-2H3
InChIKeyWCMKNWZBUWJHEO-UHFFFAOYSA-N
XLogP1.06
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-3-methoxyphenol
CID 137017239
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-chloro-4-fluoro-6-methoxyphenol
CID 136932491
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
[3-(6-ethyl-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412430
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117451291
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol?
The IUPAC name of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol (CID 117425975) is 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol.
What is the SMILES notation for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol?
The canonical SMILES for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol is COc1cc(O)c(F)c(-c2noc(CN)n2)c1OC.
What is the InChIKey of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol?
The InChIKey is WCMKNWZBUWJHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4/c1-17-6-3-5(16)9(12)8(10(6)18-2)11-14-7(4-13)19-15-11/h3,16H,4,13H2,1-2H3.
What are the key properties of 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol?
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol has a molecular weight of 269.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol is sourced from PubChem (CID 117425975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).