bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C26H20F12N2O5 — CID 87908924

IUPACbis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C11H10F3NO.C4F6O3/c2*12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15;5-3(6,7)1(11)13-2(12)4(8,9)10/h2*1-4H,5-7H2;
InChIKeyMRMPNMUBXHAIBM-UHFFFAOYSA-N
MW668.43 g/mol
LogP5.45
Rot. Bonds

About bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 87908924) has the molecular formula C26H20F12N2O5 and a molecular weight of 668.43 g/mol. Its IUPAC name is bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID87908924
Molecular FormulaC26H20F12N2O5
Molecular Weight668.43 g/mol
Exact Mass668.12
IUPAC Namebis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C11H10F3NO.C4F6O3/c2*12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15;5-3(6,7)1(11)13-2(12)4(8,9)10/h2*1-4H,5-7H2;
InChIKeyMRMPNMUBXHAIBM-UHFFFAOYSA-N
XLogP5.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate 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 bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 87908924) is bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is O=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(N1CCc2ccccc2C1)C(F)(F)F.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is MRMPNMUBXHAIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10F3NO.C4F6O3/c2*12-11(13,14)10(16)15-6-5-8-3-1-2-4-9(8)7-15;5-3(6,7)1(11)13-2(12)4(8,9)10/h2*1-4H,5-7H2;.
What are the key properties of bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 668.43 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 87908924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).