5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine

C16H14ClN3O — CID 106957474

IUPAC5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(Nc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C16H14ClN3O/c1-11(17)15-19-20-16(21-15)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)
InChIKeyYNKUSOKGHDCWHR-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.78
Rot. Bonds4

About 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957474) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957474
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(Nc2ccc(-c3ccccc3)cc2)o1
InChIInChI=1S/C16H14ClN3O/c1-11(17)15-19-20-16(21-15)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)
InChIKeyYNKUSOKGHDCWHR-UHFFFAOYSA-N
XLogP4.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine (CID 106957474) is 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(Nc2ccc(-c3ccccc3)cc2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YNKUSOKGHDCWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11(17)15-19-20-16(21-15)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20).
What are the key properties of 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 299.76 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).