2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide

C12H13F3N2O — CID 82585087

IUPAC2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide
SMILESCc1cccc2c1CNCC2NC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-7-3-2-4-8-9(7)5-16-6-10(8)17-11(18)12(13,14)15/h2-4,10,16H,5-6H2,1H3,(H,17,18)
InChIKeyDIGXXHROMKKEHU-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.82
Rot. Bonds1

About 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide

2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide (PubChem CID 82585087) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide
PubChem CID82585087
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide
SMILESCc1cccc2c1CNCC2NC(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O/c1-7-3-2-4-8-9(7)5-16-6-10(8)17-11(18)12(13,14)15/h2-4,10,16H,5-6H2,1H3,(H,17,18)
InChIKeyDIGXXHROMKKEHU-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide (CID 82585087) is 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide is Cc1cccc2c1CNCC2NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide?
The InChIKey is DIGXXHROMKKEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7-3-2-4-8-9(7)5-16-6-10(8)17-11(18)12(13,14)15/h2-4,10,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide?
2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide has a molecular weight of 258.24 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(8-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)acetamide is sourced from PubChem (CID 82585087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).