2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

C17H18BrFN2 — CID 82959480

IUPAC2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC(c1ccc(Br)cc1F)N1CCc2c(N)cccc2C1
InChIInChI=1S/C17H18BrFN2/c1-11(14-6-5-13(18)9-16(14)19)21-8-7-15-12(10-21)3-2-4-17(15)20/h2-6,9,11H,7-8,10,20H2,1H3
InChIKeyXATBBQJTGNPSJX-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.29
Rot. Bonds2

About 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 82959480) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID82959480
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCC(c1ccc(Br)cc1F)N1CCc2c(N)cccc2C1
InChIInChI=1S/C17H18BrFN2/c1-11(14-6-5-13(18)9-16(14)19)21-8-7-15-12(10-21)3-2-4-17(15)20/h2-6,9,11H,7-8,10,20H2,1H3
InChIKeyXATBBQJTGNPSJX-UHFFFAOYSA-N
XLogP4.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 82959480) is 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is CC(c1ccc(Br)cc1F)N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is XATBBQJTGNPSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c1-11(14-6-5-13(18)9-16(14)19)21-8-7-15-12(10-21)3-2-4-17(15)20/h2-6,9,11H,7-8,10,20H2,1H3.
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 349.25 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 82959480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).