(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate

C12H9F3N2O2 — CID 90722644

IUPAC(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1ccc2c(c1)C(OC(=O)C(F)(F)F)CNC2
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(18)19-10-6-17-5-8-2-1-7(4-16)3-9(8)10/h1-3,10,17H,5-6H2
InChIKeyWCYNYEBRMVBMLB-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.81
Rot. Bonds1

About (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate

(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate (PubChem CID 90722644) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate
PubChem CID90722644
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1ccc2c(c1)C(OC(=O)C(F)(F)F)CNC2
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)11(18)19-10-6-17-5-8-2-1-7(4-16)3-9(8)10/h1-3,10,17H,5-6H2
InChIKeyWCYNYEBRMVBMLB-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate (CID 90722644) is (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate is N#Cc1ccc2c(c1)C(OC(=O)C(F)(F)F)CNC2.
What is the InChIKey of (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is WCYNYEBRMVBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)11(18)19-10-6-17-5-8-2-1-7(4-16)3-9(8)10/h1-3,10,17H,5-6H2.
What are the key properties of (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate?
(6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 270.21 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 90722644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).