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

C14H17FN2O3 — CID 136965242

IUPAC2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
SMILESCCOC(c1noc(-c2cc(F)ccc2O)n1)C(C)C
InChIInChI=1S/C14H17FN2O3/c1-4-19-12(8(2)3)13-16-14(20-17-13)10-7-9(15)5-6-11(10)18/h5-8,12,18H,4H2,1-3H3
InChIKeyGMHBDCMJENNJJC-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.31
Rot. Bonds5

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

2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol (PubChem CID 136965242) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
PubChem CID136965242
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
SMILESCCOC(c1noc(-c2cc(F)ccc2O)n1)C(C)C
InChIInChI=1S/C14H17FN2O3/c1-4-19-12(8(2)3)13-16-14(20-17-13)10-7-9(15)5-6-11(10)18/h5-8,12,18H,4H2,1-3H3
InChIKeyGMHBDCMJENNJJC-UHFFFAOYSA-N
XLogP3.31
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136790025
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
4-iodo-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136886110
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660677
3-(1-chloroethyl)-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070739
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703289
2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965239
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
4-fluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011370

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The IUPAC name of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol (CID 136965242) is 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol.
What is the SMILES notation for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The canonical SMILES for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol is CCOC(c1noc(-c2cc(F)ccc2O)n1)C(C)C.
What is the InChIKey of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The InChIKey is GMHBDCMJENNJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-4-19-12(8(2)3)13-16-14(20-17-13)10-7-9(15)5-6-11(10)18/h5-8,12,18H,4H2,1-3H3.
What are the key properties of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol has a molecular weight of 280.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol is sourced from PubChem (CID 136965242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).