2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride

C20H23ClFNO — CID 87622181

IUPAC2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1ccc2c(c1)CC[N+](Cc1ccccc1F)=C2C(C)C.[Cl-]
InChIInChI=1S/C20H23FNO.ClH/c1-14(2)20-18-9-8-17(23-3)12-15(18)10-11-22(20)13-16-6-4-5-7-19(16)21;/h4-9,12,14H,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDMFNCXMUKXXORK-UHFFFAOYSA-M
MW347.86 g/mol
LogP1.05
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride

2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 87622181) has the molecular formula C20H23ClFNO and a molecular weight of 347.86 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID87622181
Molecular FormulaC20H23ClFNO
Molecular Weight347.86 g/mol
Exact Mass347.15
IUPAC Name2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCOc1ccc2c(c1)CC[N+](Cc1ccccc1F)=C2C(C)C.[Cl-]
InChIInChI=1S/C20H23FNO.ClH/c1-14(2)20-18-9-8-17(23-3)12-15(18)10-11-22(20)13-16-6-4-5-7-19(16)21;/h4-9,12,14H,10-11,13H2,1-3H3;1H/q+1;/p-1
InChIKeyDMFNCXMUKXXORK-UHFFFAOYSA-M
XLogP1.05
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride (CID 87622181) is 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride is COc1ccc2c(c1)CC[N+](Cc1ccccc1F)=C2C(C)C.[Cl-].
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is DMFNCXMUKXXORK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23FNO.ClH/c1-14(2)20-18-9-8-17(23-3)12-15(18)10-11-22(20)13-16-6-4-5-7-19(16)21;/h4-9,12,14H,10-11,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride?
2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 347.86 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6-methoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 87622181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).