2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline

C13H9F2N3O2 — CID 104788963

IUPAC2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1occc1-c1noc(-c2cc(N)c(F)cc2F)n1
InChIInChI=1S/C13H9F2N3O2/c1-6-7(2-3-19-6)12-17-13(20-18-12)8-4-11(16)10(15)5-9(8)14/h2-5H,16H2,1H3
InChIKeyVMBBMKVTYQBELD-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.17
Rot. Bonds2

About 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline

2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 104788963) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID104788963
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC Name2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1occc1-c1noc(-c2cc(N)c(F)cc2F)n1
InChIInChI=1S/C13H9F2N3O2/c1-6-7(2-3-19-6)12-17-13(20-18-12)8-4-11(16)10(15)5-9(8)14/h2-5H,16H2,1H3
InChIKeyVMBBMKVTYQBELD-UHFFFAOYSA-N
XLogP3.17
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788809
4-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788895
2,4-difluoro-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62715086
4-bromo-3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788922
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904254
2-[4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104788960
3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104791040
2-[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104788751
2-[4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496402
[3-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 104788905
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
3-(2-methylfuran-3-yl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 104790794

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 104788963) is 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1occc1-c1noc(-c2cc(N)c(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VMBBMKVTYQBELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c1-6-7(2-3-19-6)12-17-13(20-18-12)8-4-11(16)10(15)5-9(8)14/h2-5H,16H2,1H3.
What are the key properties of 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 277.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 104788963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).