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

C12H11F3N2O2 — CID 82830187

IUPAC2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H11F3N2O2/c1-7-8(3-2-4-9(7)18)11-16-10(17-19-11)5-6-12(13,14)15/h2-4,18H,5-6H2,1H3
InChIKeyNAQKMHZSFUZCMO-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.25
Rot. Bonds3

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

2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 82830187) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID82830187
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1c(O)cccc1-c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C12H11F3N2O2/c1-7-8(3-2-4-9(7)18)11-16-10(17-19-11)5-6-12(13,14)15/h2-4,18H,5-6H2,1H3
InChIKeyNAQKMHZSFUZCMO-UHFFFAOYSA-N
XLogP3.25
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol (CID 82830187) is 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol is Cc1c(O)cccc1-c1nc(CCC(F)(F)F)no1.
What is the InChIKey of 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is NAQKMHZSFUZCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7-8(3-2-4-9(7)18)11-16-10(17-19-11)5-6-12(13,14)15/h2-4,18H,5-6H2,1H3.
What are the key properties of 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol?
2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 272.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 82830187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).