5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one

C11H6BrClF5NO — CID 61096392

IUPAC5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C(F)(F)C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C11H6BrClF5NO/c12-9(10(14,15)11(16,17)18)5-1-4-2-8(20)19-7(4)3-6(5)13/h1,3,9H,2H2,(H,19,20)
InChIKeyYKTKKLOYTCVENF-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.47
Rot. Bonds2

About 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one

5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one (PubChem CID 61096392) has the molecular formula C11H6BrClF5NO and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one
PubChem CID61096392
Molecular FormulaC11H6BrClF5NO
Molecular Weight378.52 g/mol
Exact Mass376.92
IUPAC Name5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(Br)C(F)(F)C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C11H6BrClF5NO/c12-9(10(14,15)11(16,17)18)5-1-4-2-8(20)19-7(4)3-6(5)13/h1,3,9H,2H2,(H,19,20)
InChIKeyYKTKKLOYTCVENF-UHFFFAOYSA-N
XLogP4.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one?
The IUPAC name of 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one (CID 61096392) is 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one is O=C1Cc2cc(C(Br)C(F)(F)C(F)(F)F)c(Cl)cc2N1.
What is the InChIKey of 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one?
The InChIKey is YKTKKLOYTCVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClF5NO/c12-9(10(14,15)11(16,17)18)5-1-4-2-8(20)19-7(4)3-6(5)13/h1,3,9H,2H2,(H,19,20).
What are the key properties of 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one?
5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 378.52 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2,2,3,3,3-pentafluoropropyl)-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 61096392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).