2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H12F3NO — CID 58870273

IUPAC2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyFHVWKZJVKNWABL-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.44
Rot. Bonds

About 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 58870273) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID58870273
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyFHVWKZJVKNWABL-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 58870273) is 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FHVWKZJVKNWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8-2-3-9-4-5-16(7-10(9)6-8)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 243.23 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 58870273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).