bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)

C22H24F6N2O4 — CID 171932237

IUPACbis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2
InChIInChI=1S/2C9H11N.2C2HF3O2/c2*1-2-4-9-7-10-6-5-8(9)3-1;2*3-2(4,5)1(6)7/h2*1-4,10H,5-7H2;2*(H,6,7)
InChIKeyVYFPSMWPHSEWCH-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.93
Rot. Bonds

About bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)

bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932237) has the molecular formula C22H24F6N2O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
PubChem CID171932237
Molecular FormulaC22H24F6N2O4
Molecular Weight494.43 g/mol
Exact Mass494.16
IUPAC Namebis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2
InChIInChI=1S/2C9H11N.2C2HF3O2/c2*1-2-4-9-7-10-6-5-8(9)3-1;2*3-2(4,5)1(6)7/h2*1-4,10H,5-7H2;2*(H,6,7)
InChIKeyVYFPSMWPHSEWCH-UHFFFAOYSA-N
XLogP3.93
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze bis(1,2,3,4-tetrahydroisoquinoline);bis(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

Related Compounds

1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114
1,2,3,4-tetrahydroisoquinoline;hydroiodide
CID 141050859
bis(1,2,3,4-tetrahydroisoquinoline);dihydrobromide
CID 173168768
acetamide;1,2,3,4-tetrahydroisoquinoline
CID 67612975
sulfuric acid;bis(1,2,3,4-tetrahydroisoquinoline)
CID 175785291
N-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66898299
azepane;1,2,3,4-tetrahydroisoquinoline
CID 67675496
benzene;2,3-dihydro-1H-isoindole
CID 161490745
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 159156879
2,3-dihydro-1H-indole;1,2,3,4-tetrahydroisoquinoline
CID 159567822
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
CID 171680027
1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 172748797

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid) (CID 171932237) is bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCNC2.
What is the InChIKey of bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VYFPSMWPHSEWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.2C2HF3O2/c2*1-2-4-9-7-10-6-5-8(9)3-1;2*3-2(4,5)1(6)7/h2*1-4,10H,5-7H2;2*(H,6,7).
What are the key properties of bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)?
bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 494.43 g/mol, XLogP of 3.93, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).