5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole

C15H10Br2F2N2 — CID 178020359

IUPAC5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole
SMILESFc1ccc(Cn2ncc3cc(Br)cc(CBr)c32)cc1F
InChIInChI=1S/C15H10Br2F2N2/c16-6-10-4-12(17)5-11-7-20-21(15(10)11)8-9-1-2-13(18)14(19)3-9/h1-5,7H,6,8H2
InChIKeyNOLJOXPZVSZJSV-UHFFFAOYSA-N
MW416.06 g/mol
LogP5.02
Rot. Bonds3

About 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole

5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole (PubChem CID 178020359) has the molecular formula C15H10Br2F2N2 and a molecular weight of 416.06 g/mol. Its IUPAC name is 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole.

Molecular Properties

Compound Name5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole
PubChem CID178020359
Molecular FormulaC15H10Br2F2N2
Molecular Weight416.06 g/mol
Exact Mass413.92
IUPAC Name5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole
SMILESFc1ccc(Cn2ncc3cc(Br)cc(CBr)c32)cc1F
InChIInChI=1S/C15H10Br2F2N2/c16-6-10-4-12(17)5-11-7-20-21(15(10)11)8-9-1-2-13(18)14(19)3-9/h1-5,7H,6,8H2
InChIKeyNOLJOXPZVSZJSV-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.06
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole?
The IUPAC name of 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole (CID 178020359) is 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole.
What is the SMILES notation for 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole?
The canonical SMILES for 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole is Fc1ccc(Cn2ncc3cc(Br)cc(CBr)c32)cc1F.
What is the InChIKey of 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole?
The InChIKey is NOLJOXPZVSZJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2F2N2/c16-6-10-4-12(17)5-11-7-20-21(15(10)11)8-9-1-2-13(18)14(19)3-9/h1-5,7H,6,8H2.
What are the key properties of 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole?
5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole has a molecular weight of 416.06 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(bromomethyl)-1-[(3,4-difluorophenyl)methyl]indazole is sourced from PubChem (CID 178020359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).