2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid

C36H22Br4F8N6O8 — CID 160932190

IUPAC2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1.O=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1
InChIInChI=1S/2C18H11Br2F4N3O4/c2*19-9-3-7(15(30)25-6-13(28)29)4-10(20)14(9)31-8-1-2-11-12(5-8)27-17(26-11)18(23,24)16(21)22/h2*1-5,16H,6H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeySTKISIXXESBIOQ-UHFFFAOYSA-N
MW1138.21 g/mol
LogP10.10
Rot. Bonds14

About 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid

2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid (PubChem CID 160932190) has the molecular formula C36H22Br4F8N6O8 and a molecular weight of 1138.21 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid
PubChem CID160932190
Molecular FormulaC36H22Br4F8N6O8
Molecular Weight1138.21 g/mol
Exact Mass1133.81
IUPAC Name2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1.O=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1
InChIInChI=1S/2C18H11Br2F4N3O4/c2*19-9-3-7(15(30)25-6-13(28)29)4-10(20)14(9)31-8-1-2-11-12(5-8)27-17(26-11)18(23,24)16(21)22/h2*1-5,16H,6H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeySTKISIXXESBIOQ-UHFFFAOYSA-N
XLogP10.10
TPSA208.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.21
LogP ≤ 510.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867224
2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867222
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
ethane;2-[(6-methyl-1H-benzimidazole-2-carbonyl)amino]acetic acid
CID 143887823
N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 71690232
3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
CID 57435267
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
2-[bromo(difluoro)methyl]-6-methoxy-1H-benzimidazole
CID 119085033
2-[(6-methoxy-1H-benzimidazol-2-yl)amino]acetic acid
CID 82562608
2-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]acetic acid
CID 24711531

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid (CID 160932190) is 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1.O=C(O)CNC(=O)c1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid?
The InChIKey is STKISIXXESBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11Br2F4N3O4/c2*19-9-3-7(15(30)25-6-13(28)29)4-10(20)14(9)31-8-1-2-11-12(5-8)27-17(26-11)18(23,24)16(21)22/h2*1-5,16H,6H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid?
2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid has a molecular weight of 1138.21 g/mol, XLogP of 10.10, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 160932190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).