3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole

C21H12BrCl2F3N2 — CID 87239143

IUPAC3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3ccc(Br)cc3)n(Cc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C21H12BrCl2F3N2/c22-13-9-7-12(8-10-13)20-14-3-1-4-16(21(25,26)27)19(14)28-29(20)11-15-17(23)5-2-6-18(15)24/h1-10H,11H2
InChIKeyBMDNSDBRHWXSFJ-UHFFFAOYSA-N
MW500.15 g/mol
LogP7.84
Rot. Bonds3

About 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole

3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 87239143) has the molecular formula C21H12BrCl2F3N2 and a molecular weight of 500.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole
PubChem CID87239143
Molecular FormulaC21H12BrCl2F3N2
Molecular Weight500.15 g/mol
Exact Mass497.95
IUPAC Name3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3ccc(Br)cc3)n(Cc3c(Cl)cccc3Cl)nc12
InChIInChI=1S/C21H12BrCl2F3N2/c22-13-9-7-12(8-10-13)20-14-3-1-4-16(21(25,26)27)19(14)28-29(20)11-15-17(23)5-2-6-18(15)24/h1-10H,11H2
InChIKeyBMDNSDBRHWXSFJ-UHFFFAOYSA-N
XLogP7.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.15
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole (CID 87239143) is 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole is FC(F)(F)c1cccc2c(-c3ccc(Br)cc3)n(Cc3c(Cl)cccc3Cl)nc12.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is BMDNSDBRHWXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2F3N2/c22-13-9-7-12(8-10-13)20-14-3-1-4-16(21(25,26)27)19(14)28-29(20)11-15-17(23)5-2-6-18(15)24/h1-10H,11H2.
What are the key properties of 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole?
3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 500.15 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87239143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).