2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline

C12H13F2N3O2 — CID 106814697

IUPAC2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
SMILESCCOCCc1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C12H13F2N3O2/c1-2-18-4-3-11-16-12(19-17-11)7-5-8(13)9(14)6-10(7)15/h5-6H,2-4,15H2,1H3
InChIKeyDDRRRSXQZIVVHZ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.18
Rot. Bonds5

About 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline

2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline (PubChem CID 106814697) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline.

Molecular Properties

Compound Name2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
PubChem CID106814697
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
SMILESCCOCCc1noc(-c2cc(F)c(F)cc2N)n1
InChIInChI=1S/C12H13F2N3O2/c1-2-18-4-3-11-16-12(19-17-11)7-5-8(13)9(14)6-10(7)15/h5-6H,2-4,15H2,1H3
InChIKeyDDRRRSXQZIVVHZ-UHFFFAOYSA-N
XLogP2.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795654
4,5-difluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79955016
2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
CID 106814688
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
2-[4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 106814604
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
2-fluoro-4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 102926835
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814794
2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146191
4,5-difluoro-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702940
5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 106815773

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline?
The IUPAC name of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline (CID 106814697) is 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline.
What is the SMILES notation for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline?
The canonical SMILES for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline is CCOCCc1noc(-c2cc(F)c(F)cc2N)n1.
What is the InChIKey of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline?
The InChIKey is DDRRRSXQZIVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-2-18-4-3-11-16-12(19-17-11)7-5-8(13)9(14)6-10(7)15/h5-6H,2-4,15H2,1H3.
What are the key properties of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline?
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline has a molecular weight of 269.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline is sourced from PubChem (CID 106814697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).