3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol

C12H9BrF4N2O2 — CID 107282878

IUPAC3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(-c2ccc(F)cc2Br)no1)C(O)C(F)(F)F
InChIInChI=1S/C12H9BrF4N2O2/c1-5(9(20)12(15,16)17)11-18-10(19-21-11)7-3-2-6(14)4-8(7)13/h2-5,9,20H,1H3
InChIKeyVCHBQRRHBNGCEG-UHFFFAOYSA-N
MW369.11 g/mol
LogP3.66
Rot. Bonds3

About 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 107282878) has the molecular formula C12H9BrF4N2O2 and a molecular weight of 369.11 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID107282878
Molecular FormulaC12H9BrF4N2O2
Molecular Weight369.11 g/mol
Exact Mass367.98
IUPAC Name3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(-c2ccc(F)cc2Br)no1)C(O)C(F)(F)F
InChIInChI=1S/C12H9BrF4N2O2/c1-5(9(20)12(15,16)17)11-18-10(19-21-11)7-3-2-6(14)4-8(7)13/h2-5,9,20H,1H3
InChIKeyVCHBQRRHBNGCEG-UHFFFAOYSA-N
XLogP3.66
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.11
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 107282875
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107282863
2-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 107282889
(1R)-1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107280124
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 81282139
5-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 107282960
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027
N-[[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107280277
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 107280159
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55221114
1,1,1-trifluoro-3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65197964

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (CID 107282878) is 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is CC(c1nc(-c2ccc(F)cc2Br)no1)C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is VCHBQRRHBNGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O2/c1-5(9(20)12(15,16)17)11-18-10(19-21-11)7-3-2-6(14)4-8(7)13/h2-5,9,20H,1H3.
What are the key properties of 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 369.11 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 107282878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).