2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid

C12H8BrF3N2O2S — CID 60791453

IUPAC2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-1-2-9(8(5-7)12(14,15)16)18-4-3-17-11(18)21-6-10(19)20/h1-5H,6H2,(H,19,20)
InChIKeyYTXSDDUQCXSBSI-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 60791453) has the molecular formula C12H8BrF3N2O2S and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID60791453
Molecular FormulaC12H8BrF3N2O2S
Molecular Weight381.17 g/mol
Exact Mass379.94
IUPAC Name2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-1-2-9(8(5-7)12(14,15)16)18-4-3-17-11(18)21-6-10(19)20/h1-5H,6H2,(H,19,20)
InChIKeyYTXSDDUQCXSBSI-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid (CID 60791453) is 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is YTXSDDUQCXSBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2S/c13-7-1-2-9(8(5-7)12(14,15)16)18-4-3-17-11(18)21-6-10(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 381.17 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-2-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 60791453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).