4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid

C22H13ClF4N2O2 — CID 73296941

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1
InChIInChI=1S/C22H13ClF4N2O2/c23-16-4-1-3-15(22(25,26)27)14(16)11-29-18-6-2-5-17(24)19(18)20(28-29)12-7-9-13(10-8-12)21(30)31/h1-10H,11H2,(H,30,31)
InChIKeyAFJYKLOUMRIMDF-UHFFFAOYSA-N
MW448.80 g/mol
LogP6.26
Rot. Bonds4

About 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid (PubChem CID 73296941) has the molecular formula C22H13ClF4N2O2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid
PubChem CID73296941
Molecular FormulaC22H13ClF4N2O2
Molecular Weight448.80 g/mol
Exact Mass448.06
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1
InChIInChI=1S/C22H13ClF4N2O2/c23-16-4-1-3-15(22(25,26)27)14(16)11-29-18-6-2-5-17(24)19(18)20(28-29)12-7-9-13(10-8-12)21(30)31/h1-10H,11H2,(H,30,31)
InChIKeyAFJYKLOUMRIMDF-UHFFFAOYSA-N
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid (CID 73296941) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid?
The InChIKey is AFJYKLOUMRIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O2/c23-16-4-1-3-15(22(25,26)27)14(16)11-29-18-6-2-5-17(24)19(18)20(28-29)12-7-9-13(10-8-12)21(30)31/h1-10H,11H2,(H,30,31).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid has a molecular weight of 448.80 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 73296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).