4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline

C17H11BrF3N — CID 57471620

IUPAC4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline
SMILESFC(F)(F)c1cccc(Cc2ncc(Br)c3ccccc23)c1
InChIInChI=1S/C17H11BrF3N/c18-15-10-22-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(8-11)17(19,20)21/h1-8,10H,9H2
InChIKeySBSVQEBDIHOWLX-UHFFFAOYSA-N
MW366.18 g/mol
LogP5.61
Rot. Bonds2

About 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline

4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline (PubChem CID 57471620) has the molecular formula C17H11BrF3N and a molecular weight of 366.18 g/mol. Its IUPAC name is 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline.

Molecular Properties

Compound Name4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline
PubChem CID57471620
Molecular FormulaC17H11BrF3N
Molecular Weight366.18 g/mol
Exact Mass365.00
IUPAC Name4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline
SMILESFC(F)(F)c1cccc(Cc2ncc(Br)c3ccccc23)c1
InChIInChI=1S/C17H11BrF3N/c18-15-10-22-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(8-11)17(19,20)21/h1-8,10H,9H2
InChIKeySBSVQEBDIHOWLX-UHFFFAOYSA-N
XLogP5.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.18
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline?
The IUPAC name of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline (CID 57471620) is 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline.
What is the SMILES notation for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline?
The canonical SMILES for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline is FC(F)(F)c1cccc(Cc2ncc(Br)c3ccccc23)c1.
What is the InChIKey of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline?
The InChIKey is SBSVQEBDIHOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N/c18-15-10-22-16(14-7-2-1-6-13(14)15)9-11-4-3-5-12(8-11)17(19,20)21/h1-8,10H,9H2.
What are the key properties of 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline?
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline has a molecular weight of 366.18 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline is sourced from PubChem (CID 57471620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).