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

C13H13F2N3O2 — CID 103985869

IUPAC2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC3CCOC3)no2)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c14-9-5-10(15)11(16)4-8(9)13-17-12(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2
InChIKeyXMWVBRVZRJTWBB-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.18
Rot. Bonds3

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

2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985869) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985869
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(CC3CCOC3)no2)c(F)cc1F
InChIInChI=1S/C13H13F2N3O2/c14-9-5-10(15)11(16)4-8(9)13-17-12(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2
InChIKeyXMWVBRVZRJTWBB-UHFFFAOYSA-N
XLogP2.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.18
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

3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 103985662
2,4-difluoro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62551044
3-(oxolan-3-ylmethyl)-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 103987943
4-[1-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]aniline
CID 103985746
5-fluoro-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43100122

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985869) is 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(CC3CCOC3)no2)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XMWVBRVZRJTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-9-5-10(15)11(16)4-8(9)13-17-12(18-20-13)3-7-1-2-19-6-7/h4-5,7H,1-3,6,16H2.
What are the key properties of 2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.26 g/mol, XLogP of 2.18, 3 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-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).