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

C22H13F5N2O3 — CID 73295034

IUPAC3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H13F5N2O3/c23-16-5-2-6-18-19(16)20(15-8-7-13(21(30)31)10-17(15)24)28-29(18)11-12-3-1-4-14(9-12)32-22(25,26)27/h1-10H,11H2,(H,30,31)
InChIKeyKCJINTIQSDPDEI-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.63
Rot. Bonds5

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

3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid (PubChem CID 73295034) has the molecular formula C22H13F5N2O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
PubChem CID73295034
Molecular FormulaC22H13F5N2O3
Molecular Weight448.35 g/mol
Exact Mass448.08
IUPAC Name3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C22H13F5N2O3/c23-16-5-2-6-18-19(16)20(15-8-7-13(21(30)31)10-17(15)24)28-29(18)11-12-3-1-4-14(9-12)32-22(25,26)27/h1-10H,11H2,(H,30,31)
InChIKeyKCJINTIQSDPDEI-UHFFFAOYSA-N
XLogP5.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.63
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-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid (CID 73295034) is 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3cccc(OC(F)(F)F)c3)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
The InChIKey is KCJINTIQSDPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O3/c23-16-5-2-6-18-19(16)20(15-8-7-13(21(30)31)10-17(15)24)28-29(18)11-12-3-1-4-14(9-12)32-22(25,26)27/h1-10H,11H2,(H,30,31).
What are the key properties of 3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid?
3-fluoro-4-[4-fluoro-1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid has a molecular weight of 448.35 g/mol, XLogP of 5.63, 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-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).