6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline

C18H12F3N3O — CID 59980991

IUPAC6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline
SMILESC#Cc1ccc(Nc2c(-c3nnc(CC)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C18H12F3N3O/c1-3-10-5-8-14(13(20)9-10)22-17-11(6-7-12(19)16(17)21)18-24-23-15(4-2)25-18/h1,5-9,22H,4H2,2H3
InChIKeyXEUUJACJCAIJNB-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.44
Rot. Bonds4

About 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline

6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline (PubChem CID 59980991) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline.

Molecular Properties

Compound Name6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline
PubChem CID59980991
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline
SMILESC#Cc1ccc(Nc2c(-c3nnc(CC)o3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C18H12F3N3O/c1-3-10-5-8-14(13(20)9-10)22-17-11(6-7-12(19)16(17)21)18-24-23-15(4-2)25-18/h1,5-9,22H,4H2,2H3
InChIKeyXEUUJACJCAIJNB-UHFFFAOYSA-N
XLogP4.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline?
The IUPAC name of 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline (CID 59980991) is 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline.
What is the SMILES notation for 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline?
The canonical SMILES for 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline is C#Cc1ccc(Nc2c(-c3nnc(CC)o3)ccc(F)c2F)c(F)c1.
What is the InChIKey of 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline?
The InChIKey is XEUUJACJCAIJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c1-3-10-5-8-14(13(20)9-10)22-17-11(6-7-12(19)16(17)21)18-24-23-15(4-2)25-18/h1,5-9,22H,4H2,2H3.
What are the key properties of 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline?
6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline has a molecular weight of 343.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-(4-ethynyl-2-fluorophenyl)-2,3-difluoroaniline is sourced from PubChem (CID 59980991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).