2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C11H8BrF3N2O2S — CID 115407790

IUPAC2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)c(F)cc2n1CC(F)F
InChIInChI=1S/C11H8BrF3N2O2S/c12-5-1-7-8(2-6(5)13)17(3-9(14)15)11(16-7)20-4-10(18)19/h1-2,9H,3-4H2,(H,18,19)
InChIKeyVVTAEVHESQHUCJ-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.38
Rot. Bonds5

About 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115407790) has the molecular formula C11H8BrF3N2O2S and a molecular weight of 369.16 g/mol. Its IUPAC name is 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID115407790
Molecular FormulaC11H8BrF3N2O2S
Molecular Weight369.16 g/mol
Exact Mass367.94
IUPAC Name2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)c(F)cc2n1CC(F)F
InChIInChI=1S/C11H8BrF3N2O2S/c12-5-1-7-8(2-6(5)13)17(3-9(14)15)11(16-7)20-4-10(18)19/h1-2,9H,3-4H2,(H,18,19)
InChIKeyVVTAEVHESQHUCJ-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[6-chloro-3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 113303862
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 115407790) is 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Br)c(F)cc2n1CC(F)F.
What is the InChIKey of 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VVTAEVHESQHUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2S/c12-5-1-7-8(2-6(5)13)17(3-9(14)15)11(16-7)20-4-10(18)19/h1-2,9H,3-4H2,(H,18,19).
What are the key properties of 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 369.16 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).