2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone

C18H20F3NO — CID 86661816

IUPAC2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCCCCCC#Cc1cccc2c1CCN2C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO/c1-2-3-4-5-6-7-9-14-10-8-11-16-15(14)12-13-22(16)17(23)18(19,20)21/h8,10-11H,2-6,12-13H2,1H3
InChIKeyXYXWEMKYFNCEMW-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.46
Rot. Bonds4

About 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone

2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 86661816) has the molecular formula C18H20F3NO and a molecular weight of 323.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID86661816
Molecular FormulaC18H20F3NO
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCCCCCC#Cc1cccc2c1CCN2C(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO/c1-2-3-4-5-6-7-9-14-10-8-11-16-15(14)12-13-22(16)17(23)18(19,20)21/h8,10-11H,2-6,12-13H2,1H3
InChIKeyXYXWEMKYFNCEMW-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone (CID 86661816) is 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone is CCCCCCC#Cc1cccc2c1CCN2C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is XYXWEMKYFNCEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO/c1-2-3-4-5-6-7-9-14-10-8-11-16-15(14)12-13-22(16)17(23)18(19,20)21/h8,10-11H,2-6,12-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone?
2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 323.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-oct-1-ynyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 86661816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).