4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline

C14H17F2N3O2 — CID 103146258

IUPAC4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(CCOCC(F)F)no2)cc1
InChIInChI=1S/C14H17F2N3O2/c15-12(16)9-20-8-7-13-18-14(21-19-13)6-3-10-1-4-11(17)5-2-10/h1-2,4-5,12H,3,6-9,17H2
InChIKeyYLKKPQFOSHULCX-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.26
Rot. Bonds8

About 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline

4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 103146258) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID103146258
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(CCOCC(F)F)no2)cc1
InChIInChI=1S/C14H17F2N3O2/c15-12(16)9-20-8-7-13-18-14(21-19-13)6-3-10-1-4-11(17)5-2-10/h1-2,4-5,12H,3,6-9,17H2
InChIKeyYLKKPQFOSHULCX-UHFFFAOYSA-N
XLogP2.26
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273848
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106527740
5-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-ethylpentan-1-amine
CID 103146362
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 103151056
[6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 103146171
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 103150951
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315
3-chloro-2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146345
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 103146258) is 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccc(CCc2nc(CCOCC(F)F)no2)cc1.
What is the InChIKey of 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is YLKKPQFOSHULCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c15-12(16)9-20-8-7-13-18-14(21-19-13)6-3-10-1-4-11(17)5-2-10/h1-2,4-5,12H,3,6-9,17H2.
What are the key properties of 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 297.31 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 103146258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).