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

C17H15ClFN3O — CID 68869958

IUPACN-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine
SMILESCc1noc(NCCc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C17H15ClFN3O/c1-11-21-17(23-22-11)20-9-8-12-2-4-13(5-3-12)14-6-7-16(19)15(18)10-14/h2-7,10H,8-9H2,1H3,(H,20,21,22)
InChIKeyUWZPGYAAYXWVIL-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.49
Rot. Bonds5

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

N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine (PubChem CID 68869958) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine
PubChem CID68869958
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC NameN-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine
SMILESCc1noc(NCCc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1
InChIInChI=1S/C17H15ClFN3O/c1-11-21-17(23-22-11)20-9-8-12-2-4-13(5-3-12)14-6-7-16(19)15(18)10-14/h2-7,10H,8-9H2,1H3,(H,20,21,22)
InChIKeyUWZPGYAAYXWVIL-UHFFFAOYSA-N
XLogP4.49
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine (CID 68869958) is N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine is Cc1noc(NCCc2ccc(-c3ccc(F)c(Cl)c3)cc2)n1.
What is the InChIKey of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine?
The InChIKey is UWZPGYAAYXWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-11-21-17(23-22-11)20-9-8-12-2-4-13(5-3-12)14-6-7-16(19)15(18)10-14/h2-7,10H,8-9H2,1H3,(H,20,21,22).
What are the key properties of N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine?
N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine has a molecular weight of 331.78 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]ethyl]-3-methyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 68869958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).