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

C12H13ClFN3O2 — CID 63036885

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c1-18-5-4-15-12-16-11(17-19-12)6-8-2-3-9(14)7-10(8)13/h2-3,7H,4-6H2,1H3,(H,15,16,17)
InChIKeyZVVXRPABJPOOPK-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.51
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 63036885) has the molecular formula C12H13ClFN3O2 and a molecular weight of 285.71 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
PubChem CID63036885
Molecular FormulaC12H13ClFN3O2
Molecular Weight285.71 g/mol
Exact Mass285.07
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
SMILESCOCCNc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H13ClFN3O2/c1-18-5-4-15-12-16-11(17-19-12)6-8-2-3-9(14)7-10(8)13/h2-3,7H,4-6H2,1H3,(H,15,16,17)
InChIKeyZVVXRPABJPOOPK-UHFFFAOYSA-N
XLogP2.51
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.51
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-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine (CID 63036885) is 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is COCCNc1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is ZVVXRPABJPOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2/c1-18-5-4-15-12-16-11(17-19-12)6-8-2-3-9(14)7-10(8)13/h2-3,7H,4-6H2,1H3,(H,15,16,17).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine?
3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 285.71 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 63036885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).