N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine

C20H22FN3O — CID 11739284

IUPACN-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCCCCNc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)o1
InChIInChI=1S/C20H22FN3O/c1-3-4-12-22-20-24-23-19(25-20)14(2)16-10-11-17(18(21)13-16)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyVDEPLMCXRPZNST-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.24
Rot. Bonds7

About N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine

N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 11739284) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID11739284
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC NameN-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCCCCNc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)o1
InChIInChI=1S/C20H22FN3O/c1-3-4-12-22-20-24-23-19(25-20)14(2)16-10-11-17(18(21)13-16)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24)
InChIKeyVDEPLMCXRPZNST-UHFFFAOYSA-N
XLogP5.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine (CID 11739284) is N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine is CCCCNc1nnc(C(C)c2ccc(-c3ccccc3)c(F)c2)o1.
What is the InChIKey of N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VDEPLMCXRPZNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-3-4-12-22-20-24-23-19(25-20)14(2)16-10-11-17(18(21)13-16)15-8-6-5-7-9-15/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,24).
What are the key properties of N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine?
N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 339.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11739284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).