7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

C15H16F4N2O4 — CID 146417817

IUPAC7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESNC/C(=C/F)COc1ccc2c(c1)C(=O)NCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN2O2.C2HF3O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-8,15H2,(H,16,17);(H,6,7)/b9-6-;
InChIKeyLMTFXOPZDLVDTE-BORNJIKYSA-N
MW364.30 g/mol
LogP1.80
Rot. Bonds4

About 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 146417817) has the molecular formula C15H16F4N2O4 and a molecular weight of 364.30 g/mol. Its IUPAC name is 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
PubChem CID146417817
Molecular FormulaC15H16F4N2O4
Molecular Weight364.30 g/mol
Exact Mass364.10
IUPAC Name7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESNC/C(=C/F)COc1ccc2c(c1)C(=O)NCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN2O2.C2HF3O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-8,15H2,(H,16,17);(H,6,7)/b9-6-;
InChIKeyLMTFXOPZDLVDTE-BORNJIKYSA-N
XLogP1.80
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (CID 146417817) is 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is NC/C(=C/F)COc1ccc2c(c1)C(=O)NCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LMTFXOPZDLVDTE-BORNJIKYSA-N. The full InChI is InChI=1S/C13H15FN2O2.C2HF3O2/c14-6-9(7-15)8-18-11-2-1-10-3-4-16-13(17)12(10)5-11;3-2(4,5)1(6)7/h1-2,5-6H,3-4,7-8,15H2,(H,16,17);(H,6,7)/b9-6-;.
What are the key properties of 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146417817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).