5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline

C16H9BrF3N — CID 118124272

IUPAC5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H9BrF3N/c17-15-8-11(16(18,19)20)4-5-14(15)13-3-1-2-10-9-21-7-6-12(10)13/h1-9H
InChIKeyXMQMGQDWFCZYOT-UHFFFAOYSA-N
MW352.15 g/mol
LogP5.68
Rot. Bonds1

About 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline

5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 118124272) has the molecular formula C16H9BrF3N and a molecular weight of 352.15 g/mol. Its IUPAC name is 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline
PubChem CID118124272
Molecular FormulaC16H9BrF3N
Molecular Weight352.15 g/mol
Exact Mass350.99
IUPAC Name5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cccc3cnccc23)c(Br)c1
InChIInChI=1S/C16H9BrF3N/c17-15-8-11(16(18,19)20)4-5-14(15)13-3-1-2-10-9-21-7-6-12(10)13/h1-9H
InChIKeyXMQMGQDWFCZYOT-UHFFFAOYSA-N
XLogP5.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.15
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline (CID 118124272) is 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1ccc(-c2cccc3cnccc23)c(Br)c1.
What is the InChIKey of 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is XMQMGQDWFCZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N/c17-15-8-11(16(18,19)20)4-5-14(15)13-3-1-2-10-9-21-7-6-12(10)13/h1-9H.
What are the key properties of 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline?
5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 352.15 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 118124272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).