3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid

C17H9BrF6N2O2 — CID 171842237

IUPAC3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(Cn2ncc3cc(C(F)(F)F)cc(Br)c32)c1
InChIInChI=1S/C17H9BrF6N2O2/c18-13-5-11(16(19,20)21)4-9-6-25-26(14(9)13)7-10-3-8(15(27)28)1-2-12(10)17(22,23)24/h1-6H,7H2,(H,27,28)
InChIKeyWLXBZIVEEVKSPF-UHFFFAOYSA-N
MW467.16 g/mol
LogP5.58
Rot. Bonds3

About 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid

3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 171842237) has the molecular formula C17H9BrF6N2O2 and a molecular weight of 467.16 g/mol. Its IUPAC name is 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid
PubChem CID171842237
Molecular FormulaC17H9BrF6N2O2
Molecular Weight467.16 g/mol
Exact Mass465.98
IUPAC Name3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(Cn2ncc3cc(C(F)(F)F)cc(Br)c32)c1
InChIInChI=1S/C17H9BrF6N2O2/c18-13-5-11(16(19,20)21)4-9-6-25-26(14(9)13)7-10-3-8(15(27)28)1-2-12(10)17(22,23)24/h1-6H,7H2,(H,27,28)
InChIKeyWLXBZIVEEVKSPF-UHFFFAOYSA-N
XLogP5.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid (CID 171842237) is 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(Cn2ncc3cc(C(F)(F)F)cc(Br)c32)c1.
What is the InChIKey of 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is WLXBZIVEEVKSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF6N2O2/c18-13-5-11(16(19,20)21)4-9-6-25-26(14(9)13)7-10-3-8(15(27)28)1-2-12(10)17(22,23)24/h1-6H,7H2,(H,27,28).
What are the key properties of 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid?
3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 467.16 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).