2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

C13H12FN3O2 — CID 661012

IUPAC2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C13H12FN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3
InChIKeyQYPUWURFJXOXJG-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.41
Rot. Bonds5

About 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 661012) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID661012
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C13H12FN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3
InChIKeyQYPUWURFJXOXJG-UHFFFAOYSA-N
XLogP2.41
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.41
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 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (CID 661012) is 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is COCCNc1oc(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is QYPUWURFJXOXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 261.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).