8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole

C20H16BrF3N2 — CID 70687530

IUPAC8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole
SMILESCC1(C)Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2-c2cc(Br)ccc21
InChIInChI=1S/C20H16BrF3N2/c1-19(2)10-12-11-25-26(15-6-3-13(4-7-15)20(22,23)24)18(12)16-9-14(21)5-8-17(16)19/h3-9,11H,10H2,1-2H3
InChIKeyMYQSTORMTCKFRZ-UHFFFAOYSA-N
MW421.26 g/mol
LogP6.15
Rot. Bonds1

About 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole

8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole (PubChem CID 70687530) has the molecular formula C20H16BrF3N2 and a molecular weight of 421.26 g/mol. Its IUPAC name is 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole.

Molecular Properties

Compound Name8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole
PubChem CID70687530
Molecular FormulaC20H16BrF3N2
Molecular Weight421.26 g/mol
Exact Mass420.04
IUPAC Name8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole
SMILESCC1(C)Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2-c2cc(Br)ccc21
InChIInChI=1S/C20H16BrF3N2/c1-19(2)10-12-11-25-26(15-6-3-13(4-7-15)20(22,23)24)18(12)16-9-14(21)5-8-17(16)19/h3-9,11H,10H2,1-2H3
InChIKeyMYQSTORMTCKFRZ-UHFFFAOYSA-N
XLogP6.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.26
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole?
The IUPAC name of 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole (CID 70687530) is 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole.
What is the SMILES notation for 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole?
The canonical SMILES for 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole is CC1(C)Cc2cnn(-c3ccc(C(F)(F)F)cc3)c2-c2cc(Br)ccc21.
What is the InChIKey of 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole?
The InChIKey is MYQSTORMTCKFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2/c1-19(2)10-12-11-25-26(15-6-3-13(4-7-15)20(22,23)24)18(12)16-9-14(21)5-8-17(16)19/h3-9,11H,10H2,1-2H3.
What are the key properties of 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole?
8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole has a molecular weight of 421.26 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole is sourced from PubChem (CID 70687530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).