3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid

C17H14BrF3N2O2 — CID 16730837

IUPAC3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13BrN2.C2HF3O2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14;3-2(4,5)1(6)7/h1-8,14H,9H2,(H2,17,18);(H,6,7)
InChIKeyCDVOQPAKADWWQB-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.09
Rot. Bonds1

About 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730837) has the molecular formula C17H14BrF3N2O2 and a molecular weight of 415.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730837
Molecular FormulaC17H14BrF3N2O2
Molecular Weight415.21 g/mol
Exact Mass414.02
IUPAC Name3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13BrN2.C2HF3O2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14;3-2(4,5)1(6)7/h1-8,14H,9H2,(H2,17,18);(H,6,7)
InChIKeyCDVOQPAKADWWQB-UHFFFAOYSA-N
XLogP4.09
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730837) is 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid is NC1=NC(c2cccc(Br)c2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CDVOQPAKADWWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2.C2HF3O2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14;3-2(4,5)1(6)7/h1-8,14H,9H2,(H2,17,18);(H,6,7).
What are the key properties of 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 415.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).