2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine

C23H24F2N2S — CID 59323418

IUPAC2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccsc2)cc1
InChIInChI=1S/C23H24F2N2S/c24-21-4-1-17(2-5-21)11-23-13-20-12-22(25)6-3-19(20)15-27(23)9-8-26-14-18-7-10-28-16-18/h1-7,10,12,16,23,26H,8-9,11,13-15H2
InChIKeyQORXMXGDDIFVFY-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.79
Rot. Bonds7

About 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 59323418) has the molecular formula C23H24F2N2S and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID59323418
Molecular FormulaC23H24F2N2S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccsc2)cc1
InChIInChI=1S/C23H24F2N2S/c24-21-4-1-17(2-5-21)11-23-13-20-12-22(25)6-3-19(20)15-27(23)9-8-26-14-18-7-10-28-16-18/h1-7,10,12,16,23,26H,8-9,11,13-15H2
InChIKeyQORXMXGDDIFVFY-UHFFFAOYSA-N
XLogP4.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine (CID 59323418) is 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccsc2)cc1.
What is the InChIKey of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is QORXMXGDDIFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2S/c24-21-4-1-17(2-5-21)11-23-13-20-12-22(25)6-3-19(20)15-27(23)9-8-26-14-18-7-10-28-16-18/h1-7,10,12,16,23,26H,8-9,11,13-15H2.
What are the key properties of 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine?
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 398.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 59323418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).