2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H14F3NO2 — CID 18172482

IUPAC2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2cc(O)ccc2C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)16(23)21-9-8-12-10-13(22)6-7-14(12)15(21)11-4-2-1-3-5-11/h1-7,10,15,22H,8-9H2
InChIKeyYNQRSOYCZZBBMJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.43
Rot. Bonds1

About 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 18172482) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID18172482
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(N1CCc2cc(O)ccc2C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)16(23)21-9-8-12-10-13(22)6-7-14(12)15(21)11-4-2-1-3-5-11/h1-7,10,15,22H,8-9H2
InChIKeyYNQRSOYCZZBBMJ-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.43
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-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 18172482) is 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(N1CCc2cc(O)ccc2C1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is YNQRSOYCZZBBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)16(23)21-9-8-12-10-13(22)6-7-14(12)15(21)11-4-2-1-3-5-11/h1-7,10,15,22H,8-9H2.
What are the key properties of 2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 321.30 g/mol, XLogP of 3.43, 1 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-(6-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 18172482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).