1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate

C11H8F3NO2 — CID 175389446

IUPAC1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1NC=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6,9,15H
InChIKeySRNIPINKIRMYKY-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.36
Rot. Bonds1

About 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate

1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate (PubChem CID 175389446) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate
PubChem CID175389446
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(OC1NC=Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6,9,15H
InChIKeySRNIPINKIRMYKY-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]-1,2-dihydroisoquinoline
CID 152694944
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
1H-inden-1-yl 2,2,2-trichloroacetate
CID 134849846
1H-inden-1-yl carbamate
CID 57124867
(2-imino-1,3-dihydroinden-1-yl) 2,2,2-trifluoroacetate
CID 123707734
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
(6-chloro-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-10-yl) 2,2,2-trifluoroacetate
CID 135261976
(7,7-dimethyl-10-oxo-5,6,8,9-tetrahydrobenzo[8]annulen-5-yl) 2,2,2-trifluoroacetate
CID 583078
1,1-difluoro-2-(1H-indene-1-carbonyloxy)ethanesulfonic acid
CID 121311441
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
1H-1-benzazepine;2,2,2-trifluoroacetic acid
CID 18697798

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate (CID 175389446) is 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate is O=C(OC1NC=Cc2ccccc21)C(F)(F)F.
What is the InChIKey of 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate?
The InChIKey is SRNIPINKIRMYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)10(16)17-9-8-4-2-1-3-7(8)5-6-15-9/h1-6,9,15H.
What are the key properties of 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate?
1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate has a molecular weight of 243.18 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroisoquinolin-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175389446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).