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

C13H15FN2O2 — CID 137011382

IUPAC2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
SMILESCC(C)(C)Cc1noc(-c2cc(F)ccc2O)n1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyGNNUEXFVLQIWIX-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.17
Rot. Bonds2

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

2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol (PubChem CID 137011382) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
PubChem CID137011382
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
SMILESCC(C)(C)Cc1noc(-c2cc(F)ccc2O)n1
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3
InChIKeyGNNUEXFVLQIWIX-UHFFFAOYSA-N
XLogP3.17
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 63890195
4-fluoro-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011417
4-fluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011370
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
4-fluoro-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011359
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136789913
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-5-fluorophenol
CID 136809747
2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938517
4-fluoro-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011326
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
CID 114103800

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol (CID 137011382) is 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol is CC(C)(C)Cc1noc(-c2cc(F)ccc2O)n1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
The InChIKey is GNNUEXFVLQIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)7-11-15-12(18-16-11)9-6-8(14)4-5-10(9)17/h4-6,17H,7H2,1-3H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol?
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol has a molecular weight of 250.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol is sourced from PubChem (CID 137011382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).