4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline

C26H17Br2F4N3O2 — CID 87724921

IUPAC4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline
SMILESCc1c(N)cc(Oc2ccc(F)cc2F)cc1Br.Fc1ccc(Oc2cc(Br)c3cn[nH]c3c2)c(F)c1
InChIInChI=1S/C13H7BrF2N2O.C13H10BrF2NO/c14-10-4-8(5-12-9(10)6-17-18-12)19-13-2-1-7(15)3-11(13)16;1-7-10(14)5-9(6-12(7)17)18-13-3-2-8(15)4-11(13)16/h1-6H,(H,17,18);2-6H,17H2,1H3
InChIKeyYXAFJAIQOXSDCV-UHFFFAOYSA-N
MW639.24 g/mol
LogP8.81
Rot. Bonds4

About 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline

4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline (PubChem CID 87724921) has the molecular formula C26H17Br2F4N3O2 and a molecular weight of 639.24 g/mol. Its IUPAC name is 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline
PubChem CID87724921
Molecular FormulaC26H17Br2F4N3O2
Molecular Weight639.24 g/mol
Exact Mass636.96
IUPAC Name4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline
SMILESCc1c(N)cc(Oc2ccc(F)cc2F)cc1Br.Fc1ccc(Oc2cc(Br)c3cn[nH]c3c2)c(F)c1
InChIInChI=1S/C13H7BrF2N2O.C13H10BrF2NO/c14-10-4-8(5-12-9(10)6-17-18-12)19-13-2-1-7(15)3-11(13)16;1-7-10(14)5-9(6-12(7)17)18-13-3-2-8(15)4-11(13)16/h1-6H,(H,17,18);2-6H,17H2,1H3
InChIKeyYXAFJAIQOXSDCV-UHFFFAOYSA-N
XLogP8.81
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.24
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline?
The IUPAC name of 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline (CID 87724921) is 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline.
What is the SMILES notation for 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline?
The canonical SMILES for 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline is Cc1c(N)cc(Oc2ccc(F)cc2F)cc1Br.Fc1ccc(Oc2cc(Br)c3cn[nH]c3c2)c(F)c1.
What is the InChIKey of 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline?
The InChIKey is YXAFJAIQOXSDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2O.C13H10BrF2NO/c14-10-4-8(5-12-9(10)6-17-18-12)19-13-2-1-7(15)3-11(13)16;1-7-10(14)5-9(6-12(7)17)18-13-3-2-8(15)4-11(13)16/h1-6H,(H,17,18);2-6H,17H2,1H3.
What are the key properties of 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline?
4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline has a molecular weight of 639.24 g/mol, XLogP of 8.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(2,4-difluorophenoxy)-1H-indazole;3-bromo-5-(2,4-difluorophenoxy)-2-methylaniline is sourced from PubChem (CID 87724921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).