3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

C9H13F3N2O3 — CID 103476792

IUPAC3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-5(6(2)15)8-13-7(14-17-8)3-16-4-9(10,11)12/h5-6,15H,3-4H2,1-2H3
InChIKeySBGXYDWLBDXJES-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.63
Rot. Bonds5

About 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol

3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 103476792) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID103476792
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)C(C)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C9H13F3N2O3/c1-5(6(2)15)8-13-7(14-17-8)3-16-4-9(10,11)12/h5-6,15H,3-4H2,1-2H3
InChIKeySBGXYDWLBDXJES-UHFFFAOYSA-N
XLogP1.63
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103472728
N-propyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103476863
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472815
2-methoxy-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144549
1,1,1-trifluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744740
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 103472697
2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880602
phenyl-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 103472421
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103151022
3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103473247
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263590

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 103476792) is 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(O)C(C)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is SBGXYDWLBDXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5(6(2)15)8-13-7(14-17-8)3-16-4-9(10,11)12/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 254.21 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 103476792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).