2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol

C13H13F3N2O3 — CID 103151094

IUPAC2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H13F3N2O3/c1-8-9(3-2-4-10(8)19)12-17-11(18-21-12)5-6-20-7-13(14,15)16/h2-4,19H,5-7H2,1H3
InChIKeyKGYBGMQITPINCO-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.87
Rot. Bonds5

About 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol

2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 103151094) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID103151094
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CCOCC(F)(F)F)no1
InChIInChI=1S/C13H13F3N2O3/c1-8-9(3-2-4-10(8)19)12-17-11(18-21-12)5-6-20-7-13(14,15)16/h2-4,19H,5-7H2,1H3
InChIKeyKGYBGMQITPINCO-UHFFFAOYSA-N
XLogP2.87
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830187
2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830185
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 82830184
5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107707056
3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 82831138
2-methyl-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830538
4-iodo-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146034
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
4-fluoro-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136908077
3-chloro-5-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146120
2-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831134
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol (CID 103151094) is 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol is Cc1c(O)cccc1-c1nc(CCOCC(F)(F)F)no1.
What is the InChIKey of 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is KGYBGMQITPINCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-8-9(3-2-4-10(8)19)12-17-11(18-21-12)5-6-20-7-13(14,15)16/h2-4,19H,5-7H2,1H3.
What are the key properties of 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol?
2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 302.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 103151094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).