4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol

C15H19FN2O3 — CID 136751733

IUPAC4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
SMILESCCOC(c1noc(-c2ccc(O)cc2F)n1)C(C)(C)C
InChIInChI=1S/C15H19FN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(19)8-11(10)16/h6-8,12,19H,5H2,1-4H3
InChIKeyHHUOXVWSERDCIG-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.70
Rot. Bonds4

About 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol (PubChem CID 136751733) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
PubChem CID136751733
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
SMILESCCOC(c1noc(-c2ccc(O)cc2F)n1)C(C)(C)C
InChIInChI=1S/C15H19FN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(19)8-11(10)16/h6-8,12,19H,5H2,1-4H3
InChIKeyHHUOXVWSERDCIG-UHFFFAOYSA-N
XLogP3.70
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol?
The IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol (CID 136751733) is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol.
What is the SMILES notation for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol?
The canonical SMILES for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol is CCOC(c1noc(-c2ccc(O)cc2F)n1)C(C)(C)C.
What is the InChIKey of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol?
The InChIKey is HHUOXVWSERDCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-5-20-12(15(2,3)4)13-17-14(21-18-13)10-7-6-9(19)8-11(10)16/h6-8,12,19H,5H2,1-4H3.
What are the key properties of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol?
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol has a molecular weight of 294.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol is sourced from PubChem (CID 136751733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).