1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid

C12H15BrF3NO4S — CID 175998715

IUPAC1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid
SMILESCNCC1OCCc2c(Br)cccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H14BrNO.CHF3O3S/c1-13-7-11-9-3-2-4-10(12)8(9)5-6-14-11;2-1(3,4)8(5,6)7/h2-4,11,13H,5-7H2,1H3;(H,5,6,7)
InChIKeyDOVDWETZOWWKNJ-UHFFFAOYSA-N
MW406.22 g/mol
LogP2.68
Rot. Bonds2

About 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid

1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid (PubChem CID 175998715) has the molecular formula C12H15BrF3NO4S and a molecular weight of 406.22 g/mol. Its IUPAC name is 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid
PubChem CID175998715
Molecular FormulaC12H15BrF3NO4S
Molecular Weight406.22 g/mol
Exact Mass404.99
IUPAC Name1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid
SMILESCNCC1OCCc2c(Br)cccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C11H14BrNO.CHF3O3S/c1-13-7-11-9-3-2-4-10(12)8(9)5-6-14-11;2-1(3,4)8(5,6)7/h2-4,11,13H,5-7H2,1H3;(H,5,6,7)
InChIKeyDOVDWETZOWWKNJ-UHFFFAOYSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid?
The IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid (CID 175998715) is 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid?
The canonical SMILES for 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid is CNCC1OCCc2c(Br)cccc21.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid?
The InChIKey is DOVDWETZOWWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO.CHF3O3S/c1-13-7-11-9-3-2-4-10(12)8(9)5-6-14-11;2-1(3,4)8(5,6)7/h2-4,11,13H,5-7H2,1H3;(H,5,6,7).
What are the key properties of 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid?
1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid has a molecular weight of 406.22 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175998715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).