[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C13H16FN3O3 — CID 117451291

IUPAC[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(C)c(-c2noc(CN)n2)c(OC)c(C)c1F
InChIInChI=1S/C13H16FN3O3/c1-6-9(13-16-8(5-15)20-17-13)11(18-3)7(2)10(14)12(6)19-4/h5,15H2,1-4H3
InChIKeyWYLBCMMURREGOL-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.97
Rot. Bonds4

About [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117451291) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117451291
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1c(C)c(-c2noc(CN)n2)c(OC)c(C)c1F
InChIInChI=1S/C13H16FN3O3/c1-6-9(13-16-8(5-15)20-17-13)11(18-3)7(2)10(14)12(6)19-4/h5,15H2,1-4H3
InChIKeyWYLBCMMURREGOL-UHFFFAOYSA-N
XLogP1.97
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354
[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
[3-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412435
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117451291) is [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1c(C)c(-c2noc(CN)n2)c(OC)c(C)c1F.
What is the InChIKey of [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WYLBCMMURREGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-6-9(13-16-8(5-15)20-17-13)11(18-3)7(2)10(14)12(6)19-4/h5,15H2,1-4H3.
What are the key properties of [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 281.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117451291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).