2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H6BrF3N2O3S — CID 62957572

IUPAC2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H6BrF3N2O3S/c12-5-1-2-6(7(3-5)11(13,14)15)9-16-10(20-17-9)21-4-8(18)19/h1-3H,4H2,(H,18,19)
InChIKeyLUMJXPKAVWSOHP-UHFFFAOYSA-N
MW383.15 g/mol
LogP3.69
Rot. Bonds4

About 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 62957572) has the molecular formula C11H6BrF3N2O3S and a molecular weight of 383.15 g/mol. Its IUPAC name is 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID62957572
Molecular FormulaC11H6BrF3N2O3S
Molecular Weight383.15 g/mol
Exact Mass381.92
IUPAC Name2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H6BrF3N2O3S/c12-5-1-2-6(7(3-5)11(13,14)15)9-16-10(20-17-9)21-4-8(18)19/h1-3H,4H2,(H,18,19)
InChIKeyLUMJXPKAVWSOHP-UHFFFAOYSA-N
XLogP3.69
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106819882
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193603
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 107285737
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 114331132
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822
N-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 62690854
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106951269
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63352077

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 62957572) is 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is LUMJXPKAVWSOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O3S/c12-5-1-2-6(7(3-5)11(13,14)15)9-16-10(20-17-9)21-4-8(18)19/h1-3H,4H2,(H,18,19).
What are the key properties of 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 383.15 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62957572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).