1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone

C11H12F3NO — CID 67104330

IUPAC1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1CC2CC=CC=C2CN1)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(16)9-5-7-3-1-2-4-8(7)6-15-9/h1-2,4,7,9,15H,3,5-6H2
InChIKeyLRRFNIIJMIZROX-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.98
Rot. Bonds1

About 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone

1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 67104330) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone
PubChem CID67104330
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(C1CC2CC=CC=C2CN1)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c12-11(13,14)10(16)9-5-7-3-1-2-4-8(7)6-15-9/h1-2,4,7,9,15H,3,5-6H2
InChIKeyLRRFNIIJMIZROX-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone (CID 67104330) is 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone is O=C(C1CC2CC=CC=C2CN1)C(F)(F)F.
What is the InChIKey of 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is LRRFNIIJMIZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)10(16)9-5-7-3-1-2-4-8(7)6-15-9/h1-2,4,7,9,15H,3,5-6H2.
What are the key properties of 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone?
1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 231.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5-hexahydroisoquinolin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 67104330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).