4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline

C18H13F2N5O2 — CID 162722551

IUPAC4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1
InChIInChI=1S/C18H13F2N5O2/c19-15(20)18-24-23-17(26-18)12-3-1-10(2-4-12)9-14-22-16(25-27-14)11-5-7-13(21)8-6-11/h1-8,15H,9,21H2
InChIKeyFTLFKXHVPHNLOV-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.90
Rot. Bonds5

About 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline

4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 162722551) has the molecular formula C18H13F2N5O2 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID162722551
Molecular FormulaC18H13F2N5O2
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1
InChIInChI=1S/C18H13F2N5O2/c19-15(20)18-24-23-17(26-18)12-3-1-10(2-4-12)9-14-22-16(25-27-14)11-5-7-13(21)8-6-11/h1-8,15H,9,21H2
InChIKeyFTLFKXHVPHNLOV-UHFFFAOYSA-N
XLogP3.90
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline (CID 162722551) is 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1.
What is the InChIKey of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is FTLFKXHVPHNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O2/c19-15(20)18-24-23-17(26-18)12-3-1-10(2-4-12)9-14-22-16(25-27-14)11-5-7-13(21)8-6-11/h1-8,15H,9,21H2.
What are the key properties of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 369.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 162722551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).