4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene

C22H19BrF3NO2 — CID 156878754

IUPAC4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene
SMILESCC.Fc1ccc(-n2ccc3c(Br)cc(F)cc32)cc1.OOc1ccc(F)cc1
InChIInChI=1S/C14H8BrF2N.C6H5FO2.C2H6/c15-13-7-10(17)8-14-12(13)5-6-18(14)11-3-1-9(16)2-4-11;7-5-1-3-6(9-8)4-2-5;1-2/h1-8H;1-4,8H;1-2H3
InChIKeyKACRJJDGEUDUCK-UHFFFAOYSA-N
MW466.30 g/mol
LogP7.37
Rot. Bonds2

About 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene

4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene (PubChem CID 156878754) has the molecular formula C22H19BrF3NO2 and a molecular weight of 466.30 g/mol. Its IUPAC name is 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene.

Molecular Properties

Compound Name4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene
PubChem CID156878754
Molecular FormulaC22H19BrF3NO2
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene
SMILESCC.Fc1ccc(-n2ccc3c(Br)cc(F)cc32)cc1.OOc1ccc(F)cc1
InChIInChI=1S/C14H8BrF2N.C6H5FO2.C2H6/c15-13-7-10(17)8-14-12(13)5-6-18(14)11-3-1-9(16)2-4-11;7-5-1-3-6(9-8)4-2-5;1-2/h1-8H;1-4,8H;1-2H3
InChIKeyKACRJJDGEUDUCK-UHFFFAOYSA-N
XLogP7.37
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(4-fluorophenyl)pyrrolo[2,3-c]pyridine
CID 67196157
5-(3-bromopropoxy)-1-(4-fluorophenyl)indole
CID 18679464
4-fluoro-1-(4-fluorophenyl)indole
CID 91138606
1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid
CID 123305866
1-benzyl-4-bromo-6-fluoroindole
CID 174577859
4-(4-bromo-6-fluorobenzimidazol-1-yl)phenol
CID 174239209
4-(5-fluoroindol-1-yl)benzoic acid
CID 56689281
4-bromo-6-fluoro-1-methylsulfonylindazole;ethane
CID 153394747
(4-fluorophenyl) hypobromite
CID 19745276
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 141216800
ethyl 1-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231603
2-bromo-1-(4-fluorophenoxy)-4-methylbenzene
CID 59982340

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene?
The IUPAC name of 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene (CID 156878754) is 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene.
What is the SMILES notation for 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene?
The canonical SMILES for 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene is CC.Fc1ccc(-n2ccc3c(Br)cc(F)cc32)cc1.OOc1ccc(F)cc1.
What is the InChIKey of 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene?
The InChIKey is KACRJJDGEUDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N.C6H5FO2.C2H6/c15-13-7-10(17)8-14-12(13)5-6-18(14)11-3-1-9(16)2-4-11;7-5-1-3-6(9-8)4-2-5;1-2/h1-8H;1-4,8H;1-2H3.
What are the key properties of 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene?
4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene has a molecular weight of 466.30 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-1-(4-fluorophenyl)indole;ethane;1-fluoro-4-hydroperoxybenzene is sourced from PubChem (CID 156878754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).