N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine

C16H12BrFN2 — CID 167880617

IUPACN-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine
SMILESFc1c(Br)cccc1CNc1ccc2cnccc2c1
InChIInChI=1S/C16H12BrFN2/c17-15-3-1-2-13(16(15)18)10-20-14-5-4-12-9-19-7-6-11(12)8-14/h1-9,20H,10H2
InChIKeyLITGUBWAAOAUEA-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.75
Rot. Bonds3

About N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine

N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine (PubChem CID 167880617) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine
PubChem CID167880617
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine
SMILESFc1c(Br)cccc1CNc1ccc2cnccc2c1
InChIInChI=1S/C16H12BrFN2/c17-15-3-1-2-13(16(15)18)10-20-14-5-4-12-9-19-7-6-11(12)8-14/h1-9,20H,10H2
InChIKeyLITGUBWAAOAUEA-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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Related Compounds

4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824777
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
N-isoquinolin-6-yl-2-(3-methylanilino)acetamide
CID 59857964
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62823178
N-[(2-bromophenyl)methyl]isoquinolin-5-amine
CID 43229357
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
4-bromo-3-fluoro-N-[(4-fluoro-2-pyridin-3-ylphenyl)methyl]aniline
CID 174712306
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine (CID 167880617) is N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine is Fc1c(Br)cccc1CNc1ccc2cnccc2c1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine?
The InChIKey is LITGUBWAAOAUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-15-3-1-2-13(16(15)18)10-20-14-5-4-12-9-19-7-6-11(12)8-14/h1-9,20H,10H2.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine?
N-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-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-[(3-bromo-2-fluorophenyl)methyl]isoquinolin-6-amine is sourced from PubChem (CID 167880617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).