5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

C16H11BrF3N — CID 59536292

IUPAC5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESFC(F)(F)c1ccc(C2=NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C16H11BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7H,8-9H2
InChIKeyCJVXFMHOKKSZOM-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.86
Rot. Bonds1

About 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline

5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (PubChem CID 59536292) has the molecular formula C16H11BrF3N and a molecular weight of 354.17 g/mol. Its IUPAC name is 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
PubChem CID59536292
Molecular FormulaC16H11BrF3N
Molecular Weight354.17 g/mol
Exact Mass353.00
IUPAC Name5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
SMILESFC(F)(F)c1ccc(C2=NCCc3c(Br)cccc32)cc1
InChIInChI=1S/C16H11BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7H,8-9H2
InChIKeyCJVXFMHOKKSZOM-UHFFFAOYSA-N
XLogP4.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline 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-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline (CID 59536292) is 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is FC(F)(F)c1ccc(C2=NCCc3c(Br)cccc32)cc1.
What is the InChIKey of 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
The InChIKey is CJVXFMHOKKSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N/c17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20/h1-7H,8-9H2.
What are the key properties of 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline?
5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline has a molecular weight of 354.17 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 59536292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).