(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate

C12H8ClF3N2O2 — CID 164586851

IUPAC(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1cc2c(nc1Cl)C(OC(=O)C(F)(F)F)CCC2
InChIInChI=1S/C12H8ClF3N2O2/c13-10-7(5-17)4-6-2-1-3-8(9(6)18-10)20-11(19)12(14,15)16/h4,8H,1-3H2
InChIKeyFCHQEYPCXLDDSH-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.09
Rot. Bonds1

About (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate

(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate (PubChem CID 164586851) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate
PubChem CID164586851
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate
SMILESN#Cc1cc2c(nc1Cl)C(OC(=O)C(F)(F)F)CCC2
InChIInChI=1S/C12H8ClF3N2O2/c13-10-7(5-17)4-6-2-1-3-8(9(6)18-10)20-11(19)12(14,15)16/h4,8H,1-3H2
InChIKeyFCHQEYPCXLDDSH-UHFFFAOYSA-N
XLogP3.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate (CID 164586851) is (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate is N#Cc1cc2c(nc1Cl)C(OC(=O)C(F)(F)F)CCC2.
What is the InChIKey of (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate?
The InChIKey is FCHQEYPCXLDDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c13-10-7(5-17)4-6-2-1-3-8(9(6)18-10)20-11(19)12(14,15)16/h4,8H,1-3H2.
What are the key properties of (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate?
(2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate has a molecular weight of 304.66 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 164586851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).