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

C18H12F3N5O2 — CID 162721952

IUPAC4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)n2)cc1
InChIInChI=1S/C18H12F3N5O2/c19-13-7-11(17-24-25-18(27-17)15(20)21)2-1-10(13)8-14-23-16(26-28-14)9-3-5-12(22)6-4-9/h1-7,15H,8,22H2
InChIKeyUTXIGRINHNVVGP-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.04
Rot. Bonds5

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

4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 162721952) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID162721952
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)n2)cc1
InChIInChI=1S/C18H12F3N5O2/c19-13-7-11(17-24-25-18(27-17)15(20)21)2-1-10(13)8-14-23-16(26-28-14)9-3-5-12(22)6-4-9/h1-7,15H,8,22H2
InChIKeyUTXIGRINHNVVGP-UHFFFAOYSA-N
XLogP4.04
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.04
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]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline (CID 162721952) is 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]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]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline is Nc1ccc(-c2noc(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)n2)cc1.
What is the InChIKey of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is UTXIGRINHNVVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c19-13-7-11(17-24-25-18(27-17)15(20)21)2-1-10(13)8-14-23-16(26-28-14)9-3-5-12(22)6-4-9/h1-7,15H,8,22H2.
What are the key properties of 4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline?
4-[5-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 387.32 g/mol, XLogP of 4.04, 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]-2-fluorophenyl]methyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 162721952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).