N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine

C16H12BrFN2 — CID 43681278

IUPACN-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
SMILESFc1ccc(Br)cc1CNc1cccc2cnccc12
InChIInChI=1S/C16H12BrFN2/c17-13-4-5-15(18)12(8-13)10-20-16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2
InChIKeyKIUQCIAOFOWZSB-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.75
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine

N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine (PubChem CID 43681278) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
PubChem CID43681278
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
SMILESFc1ccc(Br)cc1CNc1cccc2cnccc12
InChIInChI=1S/C16H12BrFN2/c17-13-4-5-15(18)12(8-13)10-20-16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2
InChIKeyKIUQCIAOFOWZSB-UHFFFAOYSA-N
XLogP4.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine (CID 43681278) is N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine is Fc1ccc(Br)cc1CNc1cccc2cnccc12.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine?
The InChIKey is KIUQCIAOFOWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-13-4-5-15(18)12(8-13)10-20-16-3-1-2-11-9-19-7-6-14(11)16/h1-9,20H,10H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine?
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine has a molecular weight of 331.19 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine is sourced from PubChem (CID 43681278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).