6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole

C17H14BrF3N2 — CID 118105185

IUPAC6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole
SMILESCc1cccc(C)c1Cn1nc(C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C17H14BrF3N2/c1-10-4-3-5-11(2)14(10)9-23-15-8-12(18)6-7-13(15)16(22-23)17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyZRCQBCQLKPUTLS-UHFFFAOYSA-N
MW383.21 g/mol
LogP5.48
Rot. Bonds2

About 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole

6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole (PubChem CID 118105185) has the molecular formula C17H14BrF3N2 and a molecular weight of 383.21 g/mol. Its IUPAC name is 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole.

Molecular Properties

Compound Name6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole
PubChem CID118105185
Molecular FormulaC17H14BrF3N2
Molecular Weight383.21 g/mol
Exact Mass382.03
IUPAC Name6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole
SMILESCc1cccc(C)c1Cn1nc(C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C17H14BrF3N2/c1-10-4-3-5-11(2)14(10)9-23-15-8-12(18)6-7-13(15)16(22-23)17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyZRCQBCQLKPUTLS-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.21
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole?
The IUPAC name of 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole (CID 118105185) is 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole.
What is the SMILES notation for 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole?
The canonical SMILES for 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole is Cc1cccc(C)c1Cn1nc(C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole?
The InChIKey is ZRCQBCQLKPUTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2/c1-10-4-3-5-11(2)14(10)9-23-15-8-12(18)6-7-13(15)16(22-23)17(19,20)21/h3-8H,9H2,1-2H3.
What are the key properties of 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole?
6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole has a molecular weight of 383.21 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(2,6-dimethylphenyl)methyl]-3-(trifluoromethyl)indazole is sourced from PubChem (CID 118105185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).