6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride

C14H19ClFNO2 — CID 87467744

IUPAC6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride
SMILESCC12CNCC1c1cccc(OCCF)c1CO2.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14;/h2-4,12,16H,5-9H2,1H3;1H
InChIKeyJBBYZNKTPQWSET-UHFFFAOYSA-N
MW287.76 g/mol
LogP2.43
Rot. Bonds3

About 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride

6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride (PubChem CID 87467744) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride
PubChem CID87467744
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride
SMILESCC12CNCC1c1cccc(OCCF)c1CO2.Cl
InChIInChI=1S/C14H18FNO2.ClH/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14;/h2-4,12,16H,5-9H2,1H3;1H
InChIKeyJBBYZNKTPQWSET-UHFFFAOYSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride?
The IUPAC name of 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride (CID 87467744) is 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride is CC12CNCC1c1cccc(OCCF)c1CO2.Cl.
What is the InChIKey of 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride?
The InChIKey is JBBYZNKTPQWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.ClH/c1-14-9-16-7-12(14)10-3-2-4-13(17-6-5-15)11(10)8-18-14;/h2-4,12,16H,5-9H2,1H3;1H.
What are the key properties of 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride?
6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride has a molecular weight of 287.76 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethoxy)-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 87467744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).