4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H9F4N3O2 — CID 103472687

IUPAC4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H9F4N3O2/c12-6-1-2-8(16)7(3-6)10-17-9(18-20-10)4-19-5-11(13,14)15/h1-3H,4-5,16H2
InChIKeyIOZBUHWLYCOMET-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.54
Rot. Bonds4

About 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline

4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103472687) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103472687
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Name4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C11H9F4N3O2/c12-6-1-2-8(16)7(3-6)10-17-9(18-20-10)4-19-5-11(13,14)15/h1-3H,4-5,16H2
InChIKeyIOZBUHWLYCOMET-UHFFFAOYSA-N
XLogP2.54
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.54
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

4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 63890195
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472788
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872390
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4-(trifluoromethyl)aniline
CID 66270093
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 103472541
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
4-fluoro-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62797369

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103472687) is 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(F)cc1-c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IOZBUHWLYCOMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c12-6-1-2-8(16)7(3-6)10-17-9(18-20-10)4-19-5-11(13,14)15/h1-3H,4-5,16H2.
What are the key properties of 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 291.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103472687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).