4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline

C18H12F4N6O — CID 162722450

IUPAC4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline
SMILESNc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cc1
InChIInChI=1S/C18H12F4N6O/c19-13-5-10(17-25-26-18(29-17)16(21)22)6-14(20)12(13)7-28-8-15(24-27-28)9-1-3-11(23)4-2-9/h1-6,8,16H,7,23H2
InChIKeyBRVMPMVRDIOVEG-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.84
Rot. Bonds5

About 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline

4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline (PubChem CID 162722450) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline
PubChem CID162722450
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC Name4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline
SMILESNc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cc1
InChIInChI=1S/C18H12F4N6O/c19-13-5-10(17-25-26-18(29-17)16(21)22)6-14(20)12(13)7-28-8-15(24-27-28)9-1-3-11(23)4-2-9/h1-6,8,16H,7,23H2
InChIKeyBRVMPMVRDIOVEG-UHFFFAOYSA-N
XLogP3.84
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.84
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-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline?
The IUPAC name of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline (CID 162722450) is 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline?
The canonical SMILES for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline is Nc1ccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)cc1.
What is the InChIKey of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline?
The InChIKey is BRVMPMVRDIOVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c19-13-5-10(17-25-26-18(29-17)16(21)22)6-14(20)12(13)7-28-8-15(24-27-28)9-1-3-11(23)4-2-9/h1-6,8,16H,7,23H2.
What are the key properties of 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline?
4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline has a molecular weight of 404.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline is sourced from PubChem (CID 162722450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).