2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C18H21ClFNO — CID 127052758

IUPAC2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20FNO.ClH/c19-17-6-8-18(9-7-17)21-13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H
InChIKeyIGFGCXFWCJJKGG-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.07
Rot. Bonds5

About 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 127052758) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID127052758
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20FNO.ClH/c19-17-6-8-18(9-7-17)21-13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H
InChIKeyIGFGCXFWCJJKGG-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 127052758) is 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is IGFGCXFWCJJKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO.ClH/c19-17-6-8-18(9-7-17)21-13-3-11-20-12-10-15-4-1-2-5-16(15)14-20;/h1-2,4-9H,3,10-14H2;1H.
What are the key properties of 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 321.82 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 127052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).