2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H18F3NO2 — CID 53493174

IUPAC2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2C(C)C
InChIInChI=1S/C15H18F3NO2/c1-9(2)13-12-5-4-11(21-3)8-10(12)6-7-19(13)14(20)15(16,17)18/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyPTLDCODTVAGUKI-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.34
Rot. Bonds2

About 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 53493174) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID53493174
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2C(C)C
InChIInChI=1S/C15H18F3NO2/c1-9(2)13-12-5-4-11(21-3)8-10(12)6-7-19(13)14(20)15(16,17)18/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyPTLDCODTVAGUKI-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.34
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-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 53493174) is 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2C(C)C.
What is the InChIKey of 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PTLDCODTVAGUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9(2)13-12-5-4-11(21-3)8-10(12)6-7-19(13)14(20)15(16,17)18/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 301.31 g/mol, XLogP of 3.34, 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-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 53493174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).