N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine

C12H13F2N3O2 — CID 63757605

IUPACN-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(-c2cc(F)cc(F)c2)no1
InChIInChI=1S/C12H13F2N3O2/c1-18-3-2-15-7-11-16-12(17-19-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3
InChIKeyJFXLKHWAKKBZJG-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.75
Rot. Bonds6

About N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine

N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 63757605) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID63757605
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC NameN-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nc(-c2cc(F)cc(F)c2)no1
InChIInChI=1S/C12H13F2N3O2/c1-18-3-2-15-7-11-16-12(17-19-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3
InChIKeyJFXLKHWAKKBZJG-UHFFFAOYSA-N
XLogP1.75
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine (CID 63757605) is N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nc(-c2cc(F)cc(F)c2)no1.
What is the InChIKey of N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is JFXLKHWAKKBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-18-3-2-15-7-11-16-12(17-19-11)8-4-9(13)6-10(14)5-8/h4-6,15H,2-3,7H2,1H3.
What are the key properties of N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine?
N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 269.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63757605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).