[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine

C16H12ClFN2O — CID 106777368

IUPAC[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
SMILESNCc1cnc(Oc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C16H12ClFN2O/c17-14-7-11(18)5-6-15(14)21-16-13-4-2-1-3-12(13)10(8-19)9-20-16/h1-7,9H,8,19H2
InChIKeyZXIGBNKWYCSLDJ-UHFFFAOYSA-N
MW302.74 g/mol
LogP4.28
Rot. Bonds3

About [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine

[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine (PubChem CID 106777368) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
PubChem CID106777368
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
SMILESNCc1cnc(Oc2ccc(F)cc2Cl)c2ccccc12
InChIInChI=1S/C16H12ClFN2O/c17-14-7-11(18)5-6-15(14)21-16-13-4-2-1-3-12(13)10(8-19)9-20-16/h1-7,9H,8,19H2
InChIKeyZXIGBNKWYCSLDJ-UHFFFAOYSA-N
XLogP4.28
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
[1-(2-fluoro-3-methylphenoxy)isoquinolin-4-yl]methanamine
CID 107660852
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
[3-(2-chloro-4-fluorophenoxy)pyridazin-4-yl]methanamine
CID 80507987
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
[2-(2-chlorophenoxy)-5-fluorophenyl]methanamine
CID 43314193
5-bromo-2-(2-chloro-4-fluorophenoxy)pyridin-3-amine
CID 61228304
[5-(2-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 62295801
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
[2-(5-chloroquinolin-8-yl)oxy-5-fluorophenyl]methanamine
CID 43314287

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine?
The IUPAC name of [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine (CID 106777368) is [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine.
What is the SMILES notation for [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine?
The canonical SMILES for [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine is NCc1cnc(Oc2ccc(F)cc2Cl)c2ccccc12.
What is the InChIKey of [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine?
The InChIKey is ZXIGBNKWYCSLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-14-7-11(18)5-6-15(14)21-16-13-4-2-1-3-12(13)10(8-19)9-20-16/h1-7,9H,8,19H2.
What are the key properties of [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine?
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine has a molecular weight of 302.74 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine is sourced from PubChem (CID 106777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).