2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone

C11H8F3NO2 — CID 50919272

IUPAC2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone
SMILESO=C(N1C=c2cc(O)ccc2=CC1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-3,5-6,16H,4H2
InChIKeyVRDHVYPEAVKFTN-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.32
Rot. Bonds

About 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone (PubChem CID 50919272) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone
PubChem CID50919272
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone
SMILESO=C(N1C=c2cc(O)ccc2=CC1)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-3,5-6,16H,4H2
InChIKeyVRDHVYPEAVKFTN-UHFFFAOYSA-N
XLogP0.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.32
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-(7-hydroxy-3H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone (CID 50919272) is 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone is O=C(N1C=c2cc(O)ccc2=CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone?
The InChIKey is VRDHVYPEAVKFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-3,5-6,16H,4H2.
What are the key properties of 2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-hydroxy-3H-isoquinolin-2-yl)ethanone has a molecular weight of 243.18 g/mol, XLogP of 0.32, 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-(7-hydroxy-3H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 50919272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).