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

C17H10Br2F4N2O4 — CID 24867224

IUPAC2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1
InChIInChI=1S/C17H10Br2F4N2O4/c18-9-3-8(28-6-13(26)27)4-10(19)14(9)29-7-1-2-11-12(5-7)25-16(24-11)17(22,23)15(20)21/h1-5,15H,6H2,(H,24,25)(H,26,27)
InChIKeyQMLFCTBOBSVDSJ-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.70
Rot. Bonds7

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

2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid (PubChem CID 24867224) has the molecular formula C17H10Br2F4N2O4 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
PubChem CID24867224
Molecular FormulaC17H10Br2F4N2O4
Molecular Weight542.08 g/mol
Exact Mass539.89
IUPAC Name2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)c(Oc2ccc3nc(C(F)(F)C(F)F)[nH]c3c2)c(Br)c1
InChIInChI=1S/C17H10Br2F4N2O4/c18-9-3-8(28-6-13(26)27)4-10(19)14(9)29-7-1-2-11-12(5-7)25-16(24-11)17(22,23)15(20)21/h1-5,15H,6H2,(H,24,25)(H,26,27)
InChIKeyQMLFCTBOBSVDSJ-UHFFFAOYSA-N
XLogP5.70
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid (CID 24867224) is 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid is O=C(O)COc1cc(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]phenoxy]acetic acid?
The InChIKey is QMLFCTBOBSVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2F4N2O4/c18-9-3-8(28-6-13(26)27)4-10(19)14(9)29-7-1-2-11-12(5-7)25-16(24-11)17(22,23)15(20)21/h1-5,15H,6H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid?
2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid has a molecular weight of 542.08 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]phenoxy]acetic acid is sourced from PubChem (CID 24867224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).