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

C11H9F3N2O2 — CID 82830185

IUPAC2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H9F3N2O2/c1-6-7(3-2-4-8(6)17)10-15-9(16-18-10)5-11(12,13)14/h2-4,17H,5H2,1H3
InChIKeySCAXZYFAUBQXIA-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.86
Rot. Bonds2

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

2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 82830185) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID82830185
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H9F3N2O2/c1-6-7(3-2-4-8(6)17)10-15-9(16-18-10)5-11(12,13)14/h2-4,17H,5H2,1H3
InChIKeySCAXZYFAUBQXIA-UHFFFAOYSA-N
XLogP2.86
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 103151094
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
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 82830184
3,4-dimethyl-5-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63019469
2-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831134
2-methyl-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 82830253
3-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116809604
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013
2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830916
3-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116733692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 82830185) is 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol is Cc1c(O)cccc1-c1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is SCAXZYFAUBQXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-6-7(3-2-4-8(6)17)10-15-9(16-18-10)5-11(12,13)14/h2-4,17H,5H2,1H3.
What are the key properties of 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol?
2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 258.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 82830185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).