6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline

C17H22F3NO3 — CID 118279093

IUPAC6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline
SMILESCCOCCCOc1cc2c(cc1OC)C=NC(CC(F)(F)F)C2
InChIInChI=1S/C17H22F3NO3/c1-3-23-5-4-6-24-16-8-12-7-14(10-17(18,19)20)21-11-13(12)9-15(16)22-2/h8-9,11,14H,3-7,10H2,1-2H3
InChIKeyXGIBHBPSPQLXFX-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.80
Rot. Bonds8

About 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline

6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline (PubChem CID 118279093) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline
PubChem CID118279093
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline
SMILESCCOCCCOc1cc2c(cc1OC)C=NC(CC(F)(F)F)C2
InChIInChI=1S/C17H22F3NO3/c1-3-23-5-4-6-24-16-8-12-7-14(10-17(18,19)20)21-11-13(12)9-15(16)22-2/h8-9,11,14H,3-7,10H2,1-2H3
InChIKeyXGIBHBPSPQLXFX-UHFFFAOYSA-N
XLogP3.80
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline?
The IUPAC name of 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline (CID 118279093) is 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline is CCOCCCOc1cc2c(cc1OC)C=NC(CC(F)(F)F)C2.
What is the InChIKey of 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline?
The InChIKey is XGIBHBPSPQLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-3-23-5-4-6-24-16-8-12-7-14(10-17(18,19)20)21-11-13(12)9-15(16)22-2/h8-9,11,14H,3-7,10H2,1-2H3.
What are the key properties of 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline?
6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline has a molecular weight of 345.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxypropoxy)-7-methoxy-3-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 118279093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).