2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole

C21H13F5N2 — CID 67021206

IUPAC2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1F
InChIInChI=1S/C21H13F5N2/c22-17-10-9-14(11-18(17)23)20-15-7-4-8-16(21(24,25)26)19(15)27-28(20)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyBJSFHJFDHREWHN-UHFFFAOYSA-N
MW388.34 g/mol
LogP6.05
Rot. Bonds3

About 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole

2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole (PubChem CID 67021206) has the molecular formula C21H13F5N2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
PubChem CID67021206
Molecular FormulaC21H13F5N2
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC Name2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
SMILESFc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1F
InChIInChI=1S/C21H13F5N2/c22-17-10-9-14(11-18(17)23)20-15-7-4-8-16(21(24,25)26)19(15)27-28(20)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyBJSFHJFDHREWHN-UHFFFAOYSA-N
XLogP6.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole (CID 67021206) is 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole is Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)cc1F.
What is the InChIKey of 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole?
The InChIKey is BJSFHJFDHREWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2/c22-17-10-9-14(11-18(17)23)20-15-7-4-8-16(21(24,25)26)19(15)27-28(20)12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole?
2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole has a molecular weight of 388.34 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).