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

C17H22F3NO2 — CID 143186252

IUPACethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone
SMILESCC.O=C(N1CCc2c(ccc3c2CCCC3O)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2.C2H6/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20;1-2/h4-5,13,20H,1-3,6-8H2;1-2H3
InChIKeyZFDKPJAEBYXUHC-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.53
Rot. Bonds

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

ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone (PubChem CID 143186252) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone.

Molecular Properties

Compound Nameethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone
PubChem CID143186252
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nameethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone
SMILESCC.O=C(N1CCc2c(ccc3c2CCCC3O)C1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2.C2H6/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20;1-2/h4-5,13,20H,1-3,6-8H2;1-2H3
InChIKeyZFDKPJAEBYXUHC-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone?
The IUPAC name of ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone (CID 143186252) is ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone.
What is the SMILES notation for ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone?
The canonical SMILES for ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone is CC.O=C(N1CCc2c(ccc3c2CCCC3O)C1)C(F)(F)F.
What is the InChIKey of ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone?
The InChIKey is ZFDKPJAEBYXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2.C2H6/c16-15(17,18)14(21)19-7-6-10-9(8-19)4-5-12-11(10)2-1-3-13(12)20;1-2/h4-5,13,20H,1-3,6-8H2;1-2H3.
What are the key properties of ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone?
ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone has a molecular weight of 329.36 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,2-trifluoro-1-(7-hydroxy-2,4,7,8,9,10-hexahydro-1H-benzo[f]isoquinolin-3-yl)ethanone is sourced from PubChem (CID 143186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).