2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol

C17H15F2N3O3 — CID 100629758

IUPAC2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2nnc(-c3cccc(OC(F)F)c3)o2)c1
InChIInChI=1S/C17H15F2N3O3/c1-10-5-6-14(23)12(7-10)9-20-17-22-21-15(25-17)11-3-2-4-13(8-11)24-16(18)19/h2-8,16,23H,9H2,1H3,(H,20,22)
InChIKeyTZCLFZQJPOKKPI-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.96
Rot. Bonds6

About 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol

2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol (PubChem CID 100629758) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol
PubChem CID100629758
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2nnc(-c3cccc(OC(F)F)c3)o2)c1
InChIInChI=1S/C17H15F2N3O3/c1-10-5-6-14(23)12(7-10)9-20-17-22-21-15(25-17)11-3-2-4-13(8-11)24-16(18)19/h2-8,16,23H,9H2,1H3,(H,20,22)
InChIKeyTZCLFZQJPOKKPI-UHFFFAOYSA-N
XLogP3.96
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol (CID 100629758) is 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol is Cc1ccc(O)c(CNc2nnc(-c3cccc(OC(F)F)c3)o2)c1.
What is the InChIKey of 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol?
The InChIKey is TZCLFZQJPOKKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-10-5-6-14(23)12(7-10)9-20-17-22-21-15(25-17)11-3-2-4-13(8-11)24-16(18)19/h2-8,16,23H,9H2,1H3,(H,20,22).
What are the key properties of 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol?
2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol has a molecular weight of 347.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 100629758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).