2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid

C11H8BrF3N2O2S — CID 65347347

IUPAC2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Br)cc2n1CC(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2S/c12-6-1-2-7-8(3-6)17(5-11(13,14)15)10(16-7)20-4-9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyOFPCGDWZRXOXLI-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.54
Rot. Bonds4

About 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 65347347) has the molecular formula C11H8BrF3N2O2S and a molecular weight of 369.16 g/mol. Its IUPAC name is 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID65347347
Molecular FormulaC11H8BrF3N2O2S
Molecular Weight369.16 g/mol
Exact Mass367.94
IUPAC Name2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(Br)cc2n1CC(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2S/c12-6-1-2-7-8(3-6)17(5-11(13,14)15)10(16-7)20-4-9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyOFPCGDWZRXOXLI-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330054
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[1-(2-methoxy-2-methylpropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 104763095
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116
2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-(6-bromo-2-methylbenzimidazol-1-yl)acetic acid
CID 84808508
2-[6-fluoro-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 62376191
2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
CID 104714654
2-[5-bromo-1-(2-prop-2-enylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106431568
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 65347347) is 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccc(Br)cc2n1CC(F)(F)F.
What is the InChIKey of 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OFPCGDWZRXOXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2S/c12-6-1-2-7-8(3-6)17(5-11(13,14)15)10(16-7)20-4-9(18)19/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 369.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 65347347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).