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

C13H13F3N2O2 — CID 79191685

IUPAC4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESOCCCCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-4-9(8-10)12-17-11(20-18-12)6-1-2-7-19/h3-5,8,19H,1-2,6-7H2
InChIKeyWYADURVXHOEXJX-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.07
Rot. Bonds5

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

4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (PubChem CID 79191685) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
PubChem CID79191685
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESOCCCCc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-4-9(8-10)12-17-11(20-18-12)6-1-2-7-19/h3-5,8,19H,1-2,6-7H2
InChIKeyWYADURVXHOEXJX-UHFFFAOYSA-N
XLogP3.07
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 68846646
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201009
5-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 97022831
5-[3-[(3-fluorophenyl)methylsulfonyl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 47035230
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-(3-ethoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756276
4-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-ol
CID 79192298
N-[(1R)-1-phenylethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755550
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (CID 79191685) is 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is OCCCCc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The InChIKey is WYADURVXHOEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)10-5-3-4-9(8-10)12-17-11(20-18-12)6-1-2-7-19/h3-5,8,19H,1-2,6-7H2.
What are the key properties of 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol has a molecular weight of 286.25 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is sourced from PubChem (CID 79191685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).