3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol

C13H13F3N2O2 — CID 63744232

IUPAC3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(Cc2ccccc2)no1)C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-8(11(19)13(14,15)16)12-17-10(18-20-12)7-9-5-3-2-4-6-9/h2-6,8,11,19H,7H2,1H3
InChIKeySSDQUCKQPNYUJQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.69
Rot. Bonds4

About 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 63744232) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID63744232
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(Cc2ccccc2)no1)C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2/c1-8(11(19)13(14,15)16)12-17-10(18-20-12)7-9-5-3-2-4-6-9/h2-6,8,11,19H,7H2,1H3
InChIKeySSDQUCKQPNYUJQ-UHFFFAOYSA-N
XLogP2.69
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol (CID 63744232) is 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol is CC(c1nc(Cc2ccccc2)no1)C(O)C(F)(F)F.
What is the InChIKey of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is SSDQUCKQPNYUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8(11(19)13(14,15)16)12-17-10(18-20-12)7-9-5-3-2-4-6-9/h2-6,8,11,19H,7H2,1H3.
What are the key properties of 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol?
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 286.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 63744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).