6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one

C17H16F3NO — CID 58320776

IUPAC6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N2CC(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-16(2,3)12-7-8-13-14-10(12)5-4-6-11(14)15(22)21(13)9-17(18,19)20/h4-8H,9H2,1-3H3
InChIKeyGUIBMZBKAWVTHW-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.66
Rot. Bonds1

About 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one

6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one (PubChem CID 58320776) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one
PubChem CID58320776
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one
SMILESCC(C)(C)c1ccc2c3c(cccc13)C(=O)N2CC(F)(F)F
InChIInChI=1S/C17H16F3NO/c1-16(2,3)12-7-8-13-14-10(12)5-4-6-11(14)15(22)21(13)9-17(18,19)20/h4-8H,9H2,1-3H3
InChIKeyGUIBMZBKAWVTHW-UHFFFAOYSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one?
The IUPAC name of 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one (CID 58320776) is 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one is CC(C)(C)c1ccc2c3c(cccc13)C(=O)N2CC(F)(F)F.
What is the InChIKey of 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one?
The InChIKey is GUIBMZBKAWVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-16(2,3)12-7-8-13-14-10(12)5-4-6-11(14)15(22)21(13)9-17(18,19)20/h4-8H,9H2,1-3H3.
What are the key properties of 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one?
6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one has a molecular weight of 307.32 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one is sourced from PubChem (CID 58320776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).