N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine

C15H16Cl2FN3O — CID 167931558

IUPACN-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine
SMILESCC(NCc1nc(C2CCC2)no1)c1cc(Cl)cc(Cl)c1F
InChIInChI=1S/C15H16Cl2FN3O/c1-8(11-5-10(16)6-12(17)14(11)18)19-7-13-20-15(21-22-13)9-3-2-4-9/h5-6,8-9,19H,2-4,7H2,1H3
InChIKeyVQBRHCLKHAHLNU-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.63
Rot. Bonds5

About N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine

N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine (PubChem CID 167931558) has the molecular formula C15H16Cl2FN3O and a molecular weight of 344.22 g/mol. Its IUPAC name is N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine
PubChem CID167931558
Molecular FormulaC15H16Cl2FN3O
Molecular Weight344.22 g/mol
Exact Mass343.07
IUPAC NameN-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine
SMILESCC(NCc1nc(C2CCC2)no1)c1cc(Cl)cc(Cl)c1F
InChIInChI=1S/C15H16Cl2FN3O/c1-8(11-5-10(16)6-12(17)14(11)18)19-7-13-20-15(21-22-13)9-3-2-4-9/h5-6,8-9,19H,2-4,7H2,1H3
InChIKeyVQBRHCLKHAHLNU-UHFFFAOYSA-N
XLogP4.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine (CID 167931558) is N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine is CC(NCc1nc(C2CCC2)no1)c1cc(Cl)cc(Cl)c1F.
What is the InChIKey of N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine?
The InChIKey is VQBRHCLKHAHLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FN3O/c1-8(11-5-10(16)6-12(17)14(11)18)19-7-13-20-15(21-22-13)9-3-2-4-9/h5-6,8-9,19H,2-4,7H2,1H3.
What are the key properties of N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine?
N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine has a molecular weight of 344.22 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dichloro-2-fluorophenyl)ethanamine is sourced from PubChem (CID 167931558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).