1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H12F3NO — CID 141010926

IUPAC1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC2CC=CC=C2C1)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-2,4,8H,3,5-7H2
InChIKeyDYAKOHXEXVUQGK-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.28
Rot. Bonds

About 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 141010926) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID141010926
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC2CC=CC=C2C1)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-2,4,8H,3,5-7H2
InChIKeyDYAKOHXEXVUQGK-UHFFFAOYSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 141010926) is 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCC2CC=CC=C2C1)C(F)(F)F.
What is the InChIKey of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is DYAKOHXEXVUQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15/h1-2,4,8H,3,5-7H2.
What are the key properties of 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 231.22 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 141010926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).