7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C10H10F3NO — CID 163853493

IUPAC7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=C(C(F)(F)F)C=C12
InChIInChI=1S/C10H10F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyOWIVTJUGQKUQAQ-UHFFFAOYSA-N
MW217.19 g/mol
LogP1.94
Rot. Bonds

About 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 163853493) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID163853493
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=C(C(F)(F)F)C=C12
InChIInChI=1S/C10H10F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyOWIVTJUGQKUQAQ-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one 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 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 163853493) is 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2CC=C(C(F)(F)F)C=C12.
What is the InChIKey of 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is OWIVTJUGQKUQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h2,5-6H,1,3-4H2,(H,14,15).
What are the key properties of 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 217.19 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 163853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).