1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate

C11H10F3NO2 — CID 91159056

IUPAC1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)10(16)17-9-6-15-5-7-3-1-2-4-8(7)9/h1-4,9,15H,5-6H2
InChIKeyCERBBLSMZANHBY-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.94
Rot. Bonds1

About 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate

1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate (PubChem CID 91159056) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate
PubChem CID91159056
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)10(16)17-9-6-15-5-7-3-1-2-4-8(7)9/h1-4,9,15H,5-6H2
InChIKeyCERBBLSMZANHBY-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)amine
CID 2842449
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine
CID 4309807
3,4-Di-methoxytetrahydroisoquinoline
CID 19420482
1,2,3,4-Tetrahydroisoquinolin-1-yl formate
CID 56990431
2-[2-(Trifluoromethyl)phenyl]morpholine
CID 17767061
3-[[2-Fluoro-6-(trifluoromethyl)phenyl]methoxy]piperidine
CID 56981371
[(6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl] acetate
CID 68374265
2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl 2,2,2-trifluoroacetate
CID 69446867
3-Phenylmorpholin-4-ium;2,2,2-trifluoroacetate
CID 89477803
3-(2-Methylphenyl)morpholin-4-ium;2,2,2-trifluoroacetate
CID 89485268
(2-(2,2,2-Trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)methyl acetate
CID 89526139
(6-Cyano-1,2,3,4-tetrahydroisoquinolin-4-yl) 2,2,2-trifluoroacetate
CID 90722644

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate (CID 91159056) is 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate is O=C(OC1CNCc2ccccc21)C(F)(F)F.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate?
The InChIKey is CERBBLSMZANHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)10(16)17-9-6-15-5-7-3-1-2-4-8(7)9/h1-4,9,15H,5-6H2.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate?
1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate has a molecular weight of 245.20 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91159056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).