3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid

C22H12F6N2O3 — CID 73295206

IUPAC3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cc(OC(F)(F)F)ccc3F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H12F6N2O3/c23-15-7-5-13(33-22(26,27)28)8-12(15)10-30-18-3-1-2-16(24)19(18)20(29-30)14-6-4-11(21(31)32)9-17(14)25/h1-9H,10H2,(H,31,32)
InChIKeyKOIBUQVZBHWSBU-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.77
Rot. Bonds5

About 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid

3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid (PubChem CID 73295206) has the molecular formula C22H12F6N2O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
PubChem CID73295206
Molecular FormulaC22H12F6N2O3
Molecular Weight466.34 g/mol
Exact Mass466.08
IUPAC Name3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cc(OC(F)(F)F)ccc3F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H12F6N2O3/c23-15-7-5-13(33-22(26,27)28)8-12(15)10-30-18-3-1-2-16(24)19(18)20(29-30)14-6-4-11(21(31)32)9-17(14)25/h1-9H,10H2,(H,31,32)
InChIKeyKOIBUQVZBHWSBU-UHFFFAOYSA-N
XLogP5.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid (CID 73295206) is 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3cc(OC(F)(F)F)ccc3F)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The InChIKey is KOIBUQVZBHWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N2O3/c23-15-7-5-13(33-22(26,27)28)8-12(15)10-30-18-3-1-2-16(24)19(18)20(29-30)14-6-4-11(21(31)32)9-17(14)25/h1-9H,10H2,(H,31,32).
What are the key properties of 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid has a molecular weight of 466.34 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).