[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine

C16H12BrFN2O — CID 65201053

IUPAC[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(Oc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C16H12BrFN2O/c17-14-6-5-12(8-15(14)18)21-16-13-4-2-1-3-10(13)7-11(9-19)20-16/h1-8H,9,19H2
InChIKeyBCLFRBKUMZNMCR-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.39
Rot. Bonds3

About [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine

[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine (PubChem CID 65201053) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine
PubChem CID65201053
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(Oc2ccc(Br)c(F)c2)n1
InChIInChI=1S/C16H12BrFN2O/c17-14-6-5-12(8-15(14)18)21-16-13-4-2-1-3-10(13)7-11(9-19)20-16/h1-8H,9,19H2
InChIKeyBCLFRBKUMZNMCR-UHFFFAOYSA-N
XLogP4.39
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromo-3-fluorophenoxy)quinolin-2-yl]methanamine
CID 65201195
[1-(2-bromophenoxy)isoquinolin-3-yl]methanamine
CID 62298264
[1-(2-fluorophenoxy)isoquinolin-3-yl]methanamine
CID 62298170
[1-(3-fluoro-4-methylphenoxy)isoquinolin-3-yl]methanol
CID 107170110
[2-(4-bromo-3-fluorophenoxy)pyrimidin-4-yl]methanamine
CID 107542699
2-(4-bromo-3-fluorophenoxy)quinoline
CID 65203173
1-(3-bromo-5-fluorophenoxy)-3-(chloromethyl)isoquinoline
CID 81314920
(1-ethoxyisoquinolin-3-yl)methanamine
CID 62290468
[1-(2-chloro-5-methylphenoxy)isoquinolin-3-yl]methanamine
CID 62322930
2-(4-bromo-3-fluorophenoxy)-3,5-difluoropyridine
CID 112675508
(1-cyclobutyloxyisoquinolin-3-yl)methanamine
CID 62286989
6-(4-bromo-3-fluorophenoxy)pyrimidine-2,4-diamine
CID 80878320

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine?
The IUPAC name of [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine (CID 65201053) is [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine.
What is the SMILES notation for [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine?
The canonical SMILES for [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine is NCc1cc2ccccc2c(Oc2ccc(Br)c(F)c2)n1.
What is the InChIKey of [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine?
The InChIKey is BCLFRBKUMZNMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c17-14-6-5-12(8-15(14)18)21-16-13-4-2-1-3-10(13)7-11(9-19)20-16/h1-8H,9,19H2.
What are the key properties of [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine?
[1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine has a molecular weight of 347.19 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-fluorophenoxy)isoquinolin-3-yl]methanamine is sourced from PubChem (CID 65201053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).