4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole

C20H13BrF2N2O — CID 59272959

IUPAC4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole
SMILESFc1cc(-n2ncc3c(Br)c(F)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C20H13BrF2N2O/c21-20-15-11-24-25(18(15)8-7-16(20)22)14-6-9-19(17(23)10-14)26-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyONXMLGQBXULXEF-UHFFFAOYSA-N
MW415.24 g/mol
LogP5.65
Rot. Bonds4

About 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole

4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole (PubChem CID 59272959) has the molecular formula C20H13BrF2N2O and a molecular weight of 415.24 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole
PubChem CID59272959
Molecular FormulaC20H13BrF2N2O
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Name4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole
SMILESFc1cc(-n2ncc3c(Br)c(F)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C20H13BrF2N2O/c21-20-15-11-24-25(18(15)8-7-16(20)22)14-6-9-19(17(23)10-14)26-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyONXMLGQBXULXEF-UHFFFAOYSA-N
XLogP5.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.24
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole?
The IUPAC name of 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole (CID 59272959) is 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole.
What is the SMILES notation for 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole?
The canonical SMILES for 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole is Fc1cc(-n2ncc3c(Br)c(F)ccc32)ccc1OCc1ccccc1.
What is the InChIKey of 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole?
The InChIKey is ONXMLGQBXULXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N2O/c21-20-15-11-24-25(18(15)8-7-16(20)22)14-6-9-19(17(23)10-14)26-12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole?
4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole has a molecular weight of 415.24 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-(3-fluoro-4-phenylmethoxyphenyl)indazole is sourced from PubChem (CID 59272959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).