2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C17H14F3NO3 — CID 21355678

IUPAC2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16(24)21-8-7-11-9-13(23)5-6-14(11)15(21)10-1-3-12(22)4-2-10/h1-6,9,15,22-23H,7-8H2/t15-/m1/s1
InChIKeyAMISCVYQYZIUFE-OAHLLOKOSA-N
MW337.30 g/mol
LogP3.13
Rot. Bonds1

About 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 21355678) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID21355678
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16(24)21-8-7-11-9-13(23)5-6-14(11)15(21)10-1-3-12(22)4-2-10/h1-6,9,15,22-23H,7-8H2/t15-/m1/s1
InChIKeyAMISCVYQYZIUFE-OAHLLOKOSA-N
XLogP3.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 21355678) is 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is AMISCVYQYZIUFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)16(24)21-8-7-11-9-13(23)5-6-14(11)15(21)10-1-3-12(22)4-2-10/h1-6,9,15,22-23H,7-8H2/t15-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 337.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R)-6-hydroxy-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 21355678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).