2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone

C15H16F3NO2 — CID 58597261

IUPAC2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
SMILESO=C(N1CCc2c(ccc3c2CCC[C@@H]3O)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20/h4-5,13,20H,1-3,6-8H2/t13-/m0/s1
InChIKeyJRMAOKLIBFCIKX-ZDUSSCGKSA-N
MW299.29 g/mol
LogP2.50
Rot. Bonds

About 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone

2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone (PubChem CID 58597261) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
PubChem CID58597261
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone
SMILESO=C(N1CCc2c(ccc3c2CCC[C@@H]3O)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20/h4-5,13,20H,1-3,6-8H2/t13-/m0/s1
InChIKeyJRMAOKLIBFCIKX-ZDUSSCGKSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone (CID 58597261) is 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone is O=C(N1CCc2c(ccc3c2CCC[C@@H]3O)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
The InChIKey is JRMAOKLIBFCIKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20/h4-5,13,20H,1-3,6-8H2/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone?
2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone has a molecular weight of 299.29 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(7S)-7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 58597261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).