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

C12H17F3N2O4 — CID 116780738

IUPAC1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOC1(c2noc(C(C)C(O)C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C12H17F3N2O4/c1-7(8(18)12(13,14)15)9-16-10(17-21-9)11(19-2)3-5-20-6-4-11/h7-8,18H,3-6H2,1-2H3
InChIKeySRHLGOWQZAWSMP-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.75
Rot. Bonds4

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

1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 116780738) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID116780738
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCOC1(c2noc(C(C)C(O)C(F)(F)F)n2)CCOCC1
InChIInChI=1S/C12H17F3N2O4/c1-7(8(18)12(13,14)15)9-16-10(17-21-9)11(19-2)3-5-20-6-4-11/h7-8,18H,3-6H2,1-2H3
InChIKeySRHLGOWQZAWSMP-UHFFFAOYSA-N
XLogP1.75
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 116780738) is 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is COC1(c2noc(C(C)C(O)C(F)(F)F)n2)CCOCC1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is SRHLGOWQZAWSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(8(18)12(13,14)15)9-16-10(17-21-9)11(19-2)3-5-20-6-4-11/h7-8,18H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 310.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 116780738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).