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

C21H12BrClF4N2 — CID 87239173

IUPAC3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Br)c1
InChIInChI=1S/C21H12BrClF4N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2
InChIKeyAPOXAHPVKIYMNI-UHFFFAOYSA-N
MW483.69 g/mol
LogP7.33
Rot. Bonds3

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

3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 87239173) has the molecular formula C21H12BrClF4N2 and a molecular weight of 483.69 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
PubChem CID87239173
Molecular FormulaC21H12BrClF4N2
Molecular Weight483.69 g/mol
Exact Mass481.98
IUPAC Name3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
SMILESFc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Br)c1
InChIInChI=1S/C21H12BrClF4N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2
InChIKeyAPOXAHPVKIYMNI-UHFFFAOYSA-N
XLogP7.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole (CID 87239173) is 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole is Fc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is APOXAHPVKIYMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClF4N2/c22-14-4-1-3-12(9-14)20-16-5-2-6-17(21(25,26)27)19(16)28-29(20)11-13-7-8-15(23)10-18(13)24/h1-10H,11H2.
What are the key properties of 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole?
3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 483.69 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 87239173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).