[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

C11H11F2N3O3 — CID 117430536

IUPAC[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cc(-c2noc(CN)n2)c(F)c(OC)c1F
InChIInChI=1S/C11H11F2N3O3/c1-17-6-3-5(8(12)10(18-2)9(6)13)11-15-7(4-14)19-16-11/h3H,4,14H2,1-2H3
InChIKeyIGGNNLGVUKAXLG-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.49
Rot. Bonds4

About [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117430536) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117430536
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cc(-c2noc(CN)n2)c(F)c(OC)c1F
InChIInChI=1S/C11H11F2N3O3/c1-17-6-3-5(8(12)10(18-2)9(6)13)11-15-7(4-14)19-16-11/h3H,4,14H2,1-2H3
InChIKeyIGGNNLGVUKAXLG-UHFFFAOYSA-N
XLogP1.49
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-4,5-dimethoxyphenol
CID 117425975
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
[3-(4-ethyl-2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412438
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-fluoro-6-methoxyphenol
CID 117350049
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117430536) is [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is COc1cc(-c2noc(CN)n2)c(F)c(OC)c1F.
What is the InChIKey of [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is IGGNNLGVUKAXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c1-17-6-3-5(8(12)10(18-2)9(6)13)11-15-7(4-14)19-16-11/h3H,4,14H2,1-2H3.
What are the key properties of [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 271.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117430536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).