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

C11H11F2N3O — CID 117350136

IUPAC[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(F)c(C)c(-c2noc(CN)n2)c1F
InChIInChI=1S/C11H11F2N3O/c1-5-3-7(12)6(2)9(10(5)13)11-15-8(4-14)17-16-11/h3H,4,14H2,1-2H3
InChIKeyVXMUJTGSTWYYCU-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.09
Rot. Bonds2

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

[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117350136) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117350136
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1cc(F)c(C)c(-c2noc(CN)n2)c1F
InChIInChI=1S/C11H11F2N3O/c1-5-3-7(12)6(2)9(10(5)13)11-15-8(4-14)17-16-11/h3H,4,14H2,1-2H3
InChIKeyVXMUJTGSTWYYCU-UHFFFAOYSA-N
XLogP2.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83403632
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
[3-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375968
[3-(2-fluoro-5-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346147
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
CID 117380462
[3-(6-chloro-2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117348084
[3-(5,7-difluoro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117380348
[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

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117350136) is [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1cc(F)c(C)c(-c2noc(CN)n2)c1F.
What is the InChIKey of [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is VXMUJTGSTWYYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c1-5-3-7(12)6(2)9(10(5)13)11-15-8(4-14)17-16-11/h3H,4,14H2,1-2H3.
What are the key properties of [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 239.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-difluoro-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117350136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).