1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C12H8F7NO — CID 3464723

IUPAC1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCc2ccccc21)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)20-6-5-7-3-1-2-4-8(7)20/h1-4H,5-6H2
InChIKeyAZUBAGCUMALAFX-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.41
Rot. Bonds2

About 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 3464723) has the molecular formula C12H8F7NO and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID3464723
Molecular FormulaC12H8F7NO
Molecular Weight315.19 g/mol
Exact Mass315.05
IUPAC Name1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCc2ccccc21)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)20-6-5-7-3-1-2-4-8(7)20/h1-4H,5-6H2
InChIKeyAZUBAGCUMALAFX-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 3464723) is 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(N1CCc2ccccc21)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is AZUBAGCUMALAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)20-6-5-7-3-1-2-4-8(7)20/h1-4H,5-6H2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 315.19 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 3464723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).