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

C11H8F5N3O — CID 79955016

IUPAC4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H8F5N3O/c12-6-3-5(8(17)4-7(6)13)10-18-9(19-20-10)1-2-11(14,15)16/h3-4H,1-2,17H2
InChIKeyVRVKFHMCKGPHNE-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.09
Rot. Bonds3

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

4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79955016) has the molecular formula C11H8F5N3O and a molecular weight of 293.19 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79955016
Molecular FormulaC11H8F5N3O
Molecular Weight293.19 g/mol
Exact Mass293.06
IUPAC Name4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(F)c(F)cc1-c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C11H8F5N3O/c12-6-3-5(8(17)4-7(6)13)10-18-9(19-20-10)1-2-11(14,15)16/h3-4H,1-2,17H2
InChIKeyVRVKFHMCKGPHNE-UHFFFAOYSA-N
XLogP3.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 79955016) is 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(F)c(F)cc1-c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VRVKFHMCKGPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O/c12-6-3-5(8(17)4-7(6)13)10-18-9(19-20-10)1-2-11(14,15)16/h3-4H,1-2,17H2.
What are the key properties of 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline?
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 293.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79955016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).