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

C23H18F4N2 — CID 25137978

IUPAC2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H18F4N2/c1-14-6-7-17(15(2)12-14)13-29-22(16-8-10-18(24)11-9-16)19-4-3-5-20(21(19)28-29)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyXSNDTQOGMFODQY-UHFFFAOYSA-N
MW398.40 g/mol
LogP6.53
Rot. Bonds3

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

2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole (PubChem CID 25137978) has the molecular formula C23H18F4N2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
PubChem CID25137978
Molecular FormulaC23H18F4N2
Molecular Weight398.40 g/mol
Exact Mass398.14
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C23H18F4N2/c1-14-6-7-17(15(2)12-14)13-29-22(16-8-10-18(24)11-9-16)19-4-3-5-20(21(19)28-29)23(25,26)27/h3-12H,13H2,1-2H3
InChIKeyXSNDTQOGMFODQY-UHFFFAOYSA-N
XLogP6.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole (CID 25137978) is 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole is Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
The InChIKey is XSNDTQOGMFODQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2/c1-14-6-7-17(15(2)12-14)13-29-22(16-8-10-18(24)11-9-16)19-4-3-5-20(21(19)28-29)23(25,26)27/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole?
2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole has a molecular weight of 398.40 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 25137978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).