2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole

C21H12Cl2F4N2 — CID 25137983

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2F4N2/c22-14-7-4-12(5-8-14)20-16-2-1-3-17(21(25,26)27)19(16)28-29(20)11-13-6-9-15(24)10-18(13)23/h1-10H,11H2
InChIKeyIQTBHLOUVIJISQ-UHFFFAOYSA-N
MW439.24 g/mol
LogP7.22
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole

2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole (PubChem CID 25137983) has the molecular formula C21H12Cl2F4N2 and a molecular weight of 439.24 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole
PubChem CID25137983
Molecular FormulaC21H12Cl2F4N2
Molecular Weight439.24 g/mol
Exact Mass438.03
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2F4N2/c22-14-7-4-12(5-8-14)20-16-2-1-3-17(21(25,26)27)19(16)28-29(20)11-13-6-9-15(24)10-18(13)23/h1-10H,11H2
InChIKeyIQTBHLOUVIJISQ-UHFFFAOYSA-N
XLogP7.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.24
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole (CID 25137983) is 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole is Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole?
The InChIKey is IQTBHLOUVIJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F4N2/c22-14-7-4-12(5-8-14)20-16-2-1-3-17(21(25,26)27)19(16)28-29(20)11-13-6-9-15(24)10-18(13)23/h1-10H,11H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole?
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole has a molecular weight of 439.24 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 25137983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).