5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium

C11H13FNO+ — CID 90953671

IUPAC5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOCC1=[NH+]CCc2c(F)cccc21
InChIInChI=1S/C11H12FNO/c1-14-7-11-9-3-2-4-10(12)8(9)5-6-13-11/h2-4H,5-7H2,1H3/p+1
InChIKeyKFTHTVNXPOKADP-UHFFFAOYSA-O
MW194.23 g/mol
LogP-0.10
Rot. Bonds2

About 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium

5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium (PubChem CID 90953671) has the molecular formula C11H13FNO+ and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium
PubChem CID90953671
Molecular FormulaC11H13FNO+
Molecular Weight194.23 g/mol
Exact Mass194.10
IUPAC Name5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOCC1=[NH+]CCc2c(F)cccc21
InChIInChI=1S/C11H12FNO/c1-14-7-11-9-3-2-4-10(12)8(9)5-6-13-11/h2-4H,5-7H2,1H3/p+1
InChIKeyKFTHTVNXPOKADP-UHFFFAOYSA-O
XLogP-0.10
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium (CID 90953671) is 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium is COCC1=[NH+]CCc2c(F)cccc21.
What is the InChIKey of 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium?
The InChIKey is KFTHTVNXPOKADP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12FNO/c1-14-7-11-9-3-2-4-10(12)8(9)5-6-13-11/h2-4H,5-7H2,1H3/p+1.
What are the key properties of 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium?
5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium has a molecular weight of 194.23 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(methoxymethyl)-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 90953671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).