2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium

C16H13F3N+ — CID 71521063

IUPAC2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium
SMILESFC(F)(F)c1ccc([N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H13F3N/c17-16(18,19)14-5-7-15(8-6-14)20-10-9-12-3-1-2-4-13(12)11-20/h1-8,11H,9-10H2/q+1
InChIKeyBKQSKLBZFZSQEC-UHFFFAOYSA-N
MW276.28 g/mol
LogP4.02
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium

2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium (PubChem CID 71521063) has the molecular formula C16H13F3N+ and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium
PubChem CID71521063
Molecular FormulaC16H13F3N+
Molecular Weight276.28 g/mol
Exact Mass276.10
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium
SMILESFC(F)(F)c1ccc([N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H13F3N/c17-16(18,19)14-5-7-15(8-6-14)20-10-9-12-3-1-2-4-13(12)11-20/h1-8,11H,9-10H2/q+1
InChIKeyBKQSKLBZFZSQEC-UHFFFAOYSA-N
XLogP4.02
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium (CID 71521063) is 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium is FC(F)(F)c1ccc([N+]2=Cc3ccccc3CC2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium?
The InChIKey is BKQSKLBZFZSQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N/c17-16(18,19)14-5-7-15(8-6-14)20-10-9-12-3-1-2-4-13(12)11-20/h1-8,11H,9-10H2/q+1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium?
2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium has a molecular weight of 276.28 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 71521063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).