3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C20H20BrF3N2O2 — CID 16730926

IUPAC3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(CCc2cccc(Br)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19BrN2.C2HF3O2/c1-18(10-9-13-5-4-7-15(19)11-13)12-14-6-2-3-8-16(14)17(20)21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H2,20,21);(H,6,7)
InChIKeyGTMLVVUMMNMOPR-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.74
Rot. Bonds3

About 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730926) has the molecular formula C20H20BrF3N2O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730926
Molecular FormulaC20H20BrF3N2O2
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Name3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESCC1(CCc2cccc(Br)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19BrN2.C2HF3O2/c1-18(10-9-13-5-4-7-15(19)11-13)12-14-6-2-3-8-16(14)17(20)21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H2,20,21);(H,6,7)
InChIKeyGTMLVVUMMNMOPR-UHFFFAOYSA-N
XLogP4.74
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730926) is 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is CC1(CCc2cccc(Br)c2)Cc2ccccc2C(N)=N1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GTMLVVUMMNMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2.C2HF3O2/c1-18(10-9-13-5-4-7-15(19)11-13)12-14-6-2-3-8-16(14)17(20)21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12H2,1H3,(H2,20,21);(H,6,7).
What are the key properties of 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 457.29 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).