2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C13H14F3NO2 — CID 22885554

IUPAC2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOC[C@H]1c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-19-8-11-10-5-3-2-4-9(10)6-7-17(11)12(18)13(14,15)16/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyKBZLYWRNAIMHNP-NSHDSACASA-N
MW273.25 g/mol
LogP2.32
Rot. Bonds2

About 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 22885554) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID22885554
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOC[C@H]1c2ccccc2CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-19-8-11-10-5-3-2-4-9(10)6-7-17(11)12(18)13(14,15)16/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyKBZLYWRNAIMHNP-NSHDSACASA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 22885554) is 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COC[C@H]1c2ccccc2CCN1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is KBZLYWRNAIMHNP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-19-8-11-10-5-3-2-4-9(10)6-7-17(11)12(18)13(14,15)16/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 273.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R)-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 22885554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).