1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid

C11H12F3NO2 — CID 67161114

IUPAC1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2
InChIInChI=1S/C9H11N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,10H,5-7H2;(H,6,7)
InChIKeyBUMVODMPHZWLPF-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.97
Rot. Bonds

About 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid

1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 67161114) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
PubChem CID67161114
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2
InChIInChI=1S/C9H11N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,10H,5-7H2;(H,6,7)
InChIKeyBUMVODMPHZWLPF-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid 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 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid (CID 67161114) is 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is BUMVODMPHZWLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C2HF3O2/c1-2-4-9-7-10-6-5-8(9)3-1;3-2(4,5)1(6)7/h1-4,10H,5-7H2;(H,6,7).
What are the key properties of 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid?
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 247.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67161114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).