6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid

C18H22F4N2O4 — CID 155141670

IUPAC6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3;(H,6,7)/b12-8+;
InChIKeyNLIHNVADOOIIQN-MXZHIVQLSA-N
MW406.38 g/mol
LogP2.92
Rot. Bonds5

About 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid

6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155141670) has the molecular formula C18H22F4N2O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid
PubChem CID155141670
Molecular FormulaC18H22F4N2O4
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21FN2O2.C2HF3O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3;(H,6,7)/b12-8+;
InChIKeyNLIHNVADOOIIQN-MXZHIVQLSA-N
XLogP2.92
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;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 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid (CID 155141670) is 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid is CC(C)N1CCc2cc(OC/C(=C/F)CN)ccc2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NLIHNVADOOIIQN-MXZHIVQLSA-N. The full InChI is InChI=1S/C16H21FN2O2.C2HF3O2/c1-11(2)19-6-5-13-7-14(3-4-15(13)16(19)20)21-10-12(8-17)9-18;3-2(4,5)1(6)7/h3-4,7-8,11H,5-6,9-10,18H2,1-2H3;(H,6,7)/b12-8+;.
What are the key properties of 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid?
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155141670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).