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

C12H11F3N2O2 — CID 63349523

IUPAC4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)CCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C12H11F3N2O2/c1-6(18)2-3-10-16-12(17-19-10)7-4-8(13)11(15)9(14)5-7/h4-6,18H,2-3H2,1H3
InChIKeyPRLBBAMUIWNXDL-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.47
Rot. Bonds4

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

4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 63349523) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID63349523
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCC(O)CCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C12H11F3N2O2/c1-6(18)2-3-10-16-12(17-19-10)7-4-8(13)11(15)9(14)5-7/h4-6,18H,2-3H2,1H3
InChIKeyPRLBBAMUIWNXDL-UHFFFAOYSA-N
XLogP2.47
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 82688095
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345084
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
4-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346128
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 81143737
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
5-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846767

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 63349523) is 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is CC(O)CCc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is PRLBBAMUIWNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-6(18)2-3-10-16-12(17-19-10)7-4-8(13)11(15)9(14)5-7/h4-6,18H,2-3H2,1H3.
What are the key properties of 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol?
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 272.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 63349523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).