2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C16H20F3NOSi — CID 15187747

IUPAC2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[Si](C)(C)/C=C/C1CN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H20F3NOSi/c1-22(2,3)9-8-13-11-20(15(21)16(17,18)19)10-12-6-4-5-7-14(12)13/h4-9,13H,10-11H2,1-3H3/b9-8+
InChIKeyYLKGKUJSANOYJP-CMDGGOBGSA-N
MW327.42 g/mol
LogP4.11
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15187747) has the molecular formula C16H20F3NOSi and a molecular weight of 327.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15187747
Molecular FormulaC16H20F3NOSi
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[Si](C)(C)/C=C/C1CN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C16H20F3NOSi/c1-22(2,3)9-8-13-11-20(15(21)16(17,18)19)10-12-6-4-5-7-14(12)13/h4-9,13H,10-11H2,1-3H3/b9-8+
InChIKeyYLKGKUJSANOYJP-CMDGGOBGSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
N,N-diethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 2838111
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
2-Acetyl-1,2,3,4-tetrahydroisoquinoline
CID 600215
1-(7,8-Dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 24901529
3-Methyl-1-(2-1,2,3,4-tetrahydroisoquinolyl)butan-1-one
CID 2904069
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
2,2,2-Trifluoro-1-(1-methylene-3,4-dihydroisoquinolin-2(1h)-yl)ethanone
CID 58899968
Benzo(6,7)cyclohept(1,2,3-de)isoquinoline, 1,2,3,7,8,12b-hexahydro-2-acetyl-
CID 202157
(2R)-2-fluoro-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 172916310
1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 172916311
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
CID 15164364

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15187747) is 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[Si](C)(C)/C=C/C1CN(C(=O)C(F)(F)F)Cc2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YLKGKUJSANOYJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20F3NOSi/c1-22(2,3)9-8-13-11-20(15(21)16(17,18)19)10-12-6-4-5-7-14(12)13/h4-9,13H,10-11H2,1-3H3/b9-8+.
What are the key properties of 2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[4-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 327.42 g/mol, XLogP of 4.11, 2 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-[(E)-2-trimethylsilylethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15187747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).