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

C21H13ClF4N2 — CID 25137981

IUPAC2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H13ClF4N2/c22-15-8-4-13(5-9-15)12-28-20(14-6-10-16(23)11-7-14)17-2-1-3-18(19(17)27-28)21(24,25)26/h1-11H,12H2
InChIKeyIOUQCKSTQUVCIP-UHFFFAOYSA-N
MW404.79 g/mol
LogP6.56
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole (PubChem CID 25137981) has the molecular formula C21H13ClF4N2 and a molecular weight of 404.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
PubChem CID25137981
Molecular FormulaC21H13ClF4N2
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H13ClF4N2/c22-15-8-4-13(5-9-15)12-28-20(14-6-10-16(23)11-7-14)17-2-1-3-18(19(17)27-28)21(24,25)26/h1-11H,12H2
InChIKeyIOUQCKSTQUVCIP-UHFFFAOYSA-N
XLogP6.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole (CID 25137981) is 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole is Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The InChIKey is IOUQCKSTQUVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2/c22-15-8-4-13(5-9-15)12-28-20(14-6-10-16(23)11-7-14)17-2-1-3-18(19(17)27-28)21(24,25)26/h1-11H,12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole has a molecular weight of 404.79 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 25137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).