2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine

C15H18F6N2 — CID 83956694

IUPAC2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
SMILESCC1Cc2cc(CNCC(F)(F)F)ccc2CN1CC(F)(F)F
InChIInChI=1S/C15H18F6N2/c1-10-4-13-5-11(6-22-8-14(16,17)18)2-3-12(13)7-23(10)9-15(19,20)21/h2-3,5,10,22H,4,6-9H2,1H3
InChIKeyRYIUDXQNWFNTQU-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.65
Rot. Bonds4

About 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine

2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine (PubChem CID 83956694) has the molecular formula C15H18F6N2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
PubChem CID83956694
Molecular FormulaC15H18F6N2
Molecular Weight340.31 g/mol
Exact Mass340.14
IUPAC Name2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
SMILESCC1Cc2cc(CNCC(F)(F)F)ccc2CN1CC(F)(F)F
InChIInChI=1S/C15H18F6N2/c1-10-4-13-5-11(6-22-8-14(16,17)18)2-3-12(13)7-23(10)9-15(19,20)21/h2-3,5,10,22H,4,6-9H2,1H3
InChIKeyRYIUDXQNWFNTQU-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.65
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-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine (CID 83956694) is 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine is CC1Cc2cc(CNCC(F)(F)F)ccc2CN1CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The InChIKey is RYIUDXQNWFNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2/c1-10-4-13-5-11(6-22-8-14(16,17)18)2-3-12(13)7-23(10)9-15(19,20)21/h2-3,5,10,22H,4,6-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine has a molecular weight of 340.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine is sourced from PubChem (CID 83956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).