2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

C11H10F3N3O3 — CID 136872390

IUPAC2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(COCC(F)(F)F)no2)ccc1O
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)5-19-4-9-16-10(20-17-9)6-1-2-8(18)7(15)3-6/h1-3,18H,4-5,15H2
InChIKeyOCPIVXWNWCBMFX-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.10
Rot. Bonds4

About 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136872390) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136872390
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cc(-c2nc(COCC(F)(F)F)no2)ccc1O
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)5-19-4-9-16-10(20-17-9)6-1-2-8(18)7(15)3-6/h1-3,18H,4-5,15H2
InChIKeyOCPIVXWNWCBMFX-UHFFFAOYSA-N
XLogP2.10
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472687
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104656732
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707056
3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103473131
2-fluoro-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61392899
4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 103472541
5-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103472509
2,4-dimethyl-6-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103472788
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
2-amino-4-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136888758
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136872390) is 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is Nc1cc(-c2nc(COCC(F)(F)F)no2)ccc1O.
What is the InChIKey of 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is OCPIVXWNWCBMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-11(13,14)5-19-4-9-16-10(20-17-9)6-1-2-8(18)7(15)3-6/h1-3,18H,4-5,15H2.
What are the key properties of 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 289.21 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136872390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).