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

C13H12BrF3N2O2 — CID 79193603

IUPAC4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESOCCCCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H12BrF3N2O2/c14-8-4-5-9(10(7-8)13(15,16)17)12-18-11(21-19-12)3-1-2-6-20/h4-5,7,20H,1-3,6H2
InChIKeyCDNGBTUGKIXXKL-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.83
Rot. Bonds5

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

4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (PubChem CID 79193603) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
PubChem CID79193603
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESOCCCCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H12BrF3N2O2/c14-8-4-5-9(10(7-8)13(15,16)17)12-18-11(21-19-12)3-1-2-6-20/h4-5,7,20H,1-3,6H2
InChIKeyCDNGBTUGKIXXKL-UHFFFAOYSA-N
XLogP3.83
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (CID 79193603) is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is OCCCCc1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The InChIKey is CDNGBTUGKIXXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c14-8-4-5-9(10(7-8)13(15,16)17)12-18-11(21-19-12)3-1-2-6-20/h4-5,7,20H,1-3,6H2.
What are the key properties of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol has a molecular weight of 365.15 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is sourced from PubChem (CID 79193603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).