2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

C11H10F3NO — CID 10587794

IUPAC2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C(c1ccc2c(c1)CNCC2)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)8-2-1-7-3-4-15-6-9(7)5-8/h1-2,5,15H,3-4,6H2
InChIKeyZANSSYYYTZWEMO-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.08
Rot. Bonds1

About 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone

2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (PubChem CID 10587794) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
PubChem CID10587794
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
SMILESO=C(c1ccc2c(c1)CNCC2)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)8-2-1-7-3-4-15-6-9(7)5-8/h1-2,5,15H,3-4,6H2
InChIKeyZANSSYYYTZWEMO-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.08
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-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone (CID 10587794) is 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is O=C(c1ccc2c(c1)CNCC2)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
The InChIKey is ZANSSYYYTZWEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)10(16)8-2-1-7-3-4-15-6-9(7)5-8/h1-2,5,15H,3-4,6H2.
What are the key properties of 2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone?
2,2,2-trifluoro-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone has a molecular weight of 229.20 g/mol, XLogP of 2.08, 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-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone is sourced from PubChem (CID 10587794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).