2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C16H16ClF3N2O4 — CID 167810689

IUPAC2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN2O2.C2HF3O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyWZVYVMQPFZDIER-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.43
Rot. Bonds4

About 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid

2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167810689) has the molecular formula C16H16ClF3N2O4 and a molecular weight of 392.76 g/mol. Its IUPAC name is 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167810689
Molecular FormulaC16H16ClF3N2O4
Molecular Weight392.76 g/mol
Exact Mass392.08
IUPAC Name2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN2O2.C2HF3O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyWZVYVMQPFZDIER-UHFFFAOYSA-N
XLogP3.43
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 167810689) is 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C(=O)O)N(C)Cc1nccc2cc(Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WZVYVMQPFZDIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.C2HF3O2/c1-9(14(18)19)17(2)8-13-12-4-3-11(15)7-10(12)5-6-16-13;3-2(4,5)1(6)7/h3-7,9H,8H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 392.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloroisoquinolin-1-yl)methyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167810689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).