3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

C21H11ClF6N2 — CID 87239273

IUPAC3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H11ClF6N2/c22-12-6-4-11(5-7-12)20-14-2-1-3-16(21(26,27)28)19(14)29-30(20)10-15-17(24)8-13(23)9-18(15)25/h1-9H,10H2
InChIKeyWMDJNUDLDVKJPI-UHFFFAOYSA-N
MW440.77 g/mol
LogP6.84
Rot. Bonds3

About 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 87239273) has the molecular formula C21H11ClF6N2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID87239273
Molecular FormulaC21H11ClF6N2
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC Name3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C21H11ClF6N2/c22-12-6-4-11(5-7-12)20-14-2-1-3-16(21(26,27)28)19(14)29-30(20)10-15-17(24)8-13(23)9-18(15)25/h1-9H,10H2
InChIKeyWMDJNUDLDVKJPI-UHFFFAOYSA-N
XLogP6.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (CID 87239273) is 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is WMDJNUDLDVKJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF6N2/c22-12-6-4-11(5-7-12)20-14-2-1-3-16(21(26,27)28)19(14)29-30(20)10-15-17(24)8-13(23)9-18(15)25/h1-9H,10H2.
What are the key properties of 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 440.77 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 87239273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).