5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine

C16H12BrFN2O — CID 102713808

IUPAC5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Oc3ccc(Br)cc3F)ccc(N)c2cn1
InChIInChI=1S/C16H12BrFN2O/c1-9-6-11-12(8-20-9)14(19)3-5-15(11)21-16-4-2-10(17)7-13(16)18/h2-8H,19H2,1H3
InChIKeyJIAYBDJJOOZAPP-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.82
Rot. Bonds2

About 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine

5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine (PubChem CID 102713808) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
PubChem CID102713808
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(Oc3ccc(Br)cc3F)ccc(N)c2cn1
InChIInChI=1S/C16H12BrFN2O/c1-9-6-11-12(8-20-9)14(19)3-5-15(11)21-16-4-2-10(17)7-13(16)18/h2-8H,19H2,1H3
InChIKeyJIAYBDJJOOZAPP-UHFFFAOYSA-N
XLogP4.82
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-3-methylphenoxy)-3-methylisoquinolin-8-amine
CID 102713897
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
3-methyl-5-propan-2-yloxyisoquinolin-8-amine
CID 102713795
5-(4-ethylphenoxy)-3-methylisoquinolin-8-amine
CID 102713763
4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518747
5-N-(2,5-dibromophenyl)-3-methylisoquinoline-5,8-diamine
CID 102713181
4-amino-3-(4-bromo-2-fluorophenoxy)benzamide
CID 63356585
5-cycloheptyloxy-3-methylisoquinolin-8-amine
CID 102713835
3-methyl-5-methylsulfanylisoquinolin-8-amine
CID 102714120
3-bromo-8-(2-fluorophenoxy)quinolin-5-amine
CID 106949774
5-(4,4-dimethylcyclohexyl)oxy-3-methylisoquinolin-8-amine
CID 102713907
2-(4-bromo-2-fluorophenoxy)-5-chloro-3-fluoropyridine
CID 79727302

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine?
The IUPAC name of 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine (CID 102713808) is 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine.
What is the SMILES notation for 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine?
The canonical SMILES for 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine is Cc1cc2c(Oc3ccc(Br)cc3F)ccc(N)c2cn1.
What is the InChIKey of 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine?
The InChIKey is JIAYBDJJOOZAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-9-6-11-12(8-20-9)14(19)3-5-15(11)21-16-4-2-10(17)7-13(16)18/h2-8H,19H2,1H3.
What are the key properties of 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine?
5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine has a molecular weight of 347.19 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenoxy)-3-methylisoquinolin-8-amine is sourced from PubChem (CID 102713808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).