5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole

C19H18ClFN2O — CID 5050997

IUPAC5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18ClFN2O/c1-19(2,3)13-9-7-12(8-10-13)18-22-17(23-24-18)11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3
InChIKeyRXEVSZQQDRLSIM-UHFFFAOYSA-N
MW344.82 g/mol
LogP5.42
Rot. Bonds3

About 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole

5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 5050997) has the molecular formula C19H18ClFN2O and a molecular weight of 344.82 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID5050997
Molecular FormulaC19H18ClFN2O
Molecular Weight344.82 g/mol
Exact Mass344.11
IUPAC Name5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18ClFN2O/c1-19(2,3)13-9-7-12(8-10-13)18-22-17(23-24-18)11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3
InChIKeyRXEVSZQQDRLSIM-UHFFFAOYSA-N
XLogP5.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole (CID 5050997) is 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is RXEVSZQQDRLSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O/c1-19(2,3)13-9-7-12(8-10-13)18-22-17(23-24-18)11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole?
5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 344.82 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).