4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C14H11F2N3O3 — CID 34067149

IUPAC4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)Oc1ccc(NCc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C14H11F2N3O3/c15-14(16)21-10-5-3-9(4-6-10)17-8-12-18-13(19-22-12)11-2-1-7-20-11/h1-7,14,17H,8H2
InChIKeyAOEMYCPHFNCFGD-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.54
Rot. Bonds6

About 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 34067149) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID34067149
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFC(F)Oc1ccc(NCc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C14H11F2N3O3/c15-14(16)21-10-5-3-9(4-6-10)17-8-12-18-13(19-22-12)11-2-1-7-20-11/h1-7,14,17H,8H2
InChIKeyAOEMYCPHFNCFGD-UHFFFAOYSA-N
XLogP3.54
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 47153889
4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylbutan-2-yl)benzamide
CID 51121709
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 55551771
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 62716647
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
3,3,3-trifluoro-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 79789396
1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63352296
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dihydroacenaphthylen-5-amine
CID 134019621
1-(2,5-dimethylfuran-3-yl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 86789733
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
2-[2,2-difluoroethyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]ethanol
CID 107485412

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 34067149) is 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is FC(F)Oc1ccc(NCc2nc(-c3ccco3)no2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is AOEMYCPHFNCFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c15-14(16)21-10-5-3-9(4-6-10)17-8-12-18-13(19-22-12)11-2-1-7-20-11/h1-7,14,17H,8H2.
What are the key properties of 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 307.26 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 34067149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).