3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine

C12H14FN3O2 — CID 62596316

IUPAC3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccccc2F)no1
InChIInChI=1S/C12H14FN3O2/c1-17-7-6-14-12-15-11(16-18-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyFZJKBMAFHLBXFI-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.86
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine

3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 62596316) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
PubChem CID62596316
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccccc2F)no1
InChIInChI=1S/C12H14FN3O2/c1-17-7-6-14-12-15-11(16-18-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyFZJKBMAFHLBXFI-UHFFFAOYSA-N
XLogP1.86
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.86
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 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (CID 62596316) is 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is COCCNc1nc(Cc2ccccc2F)no1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is FZJKBMAFHLBXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-17-7-6-14-12-15-11(16-18-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 251.26 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62596316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).