2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride

C20H21ClFNO3 — CID 67815091

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCN(c2cccc3c2OCCO3)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3.ClH/c21-16-6-4-15(5-7-16)18(23)12-14-8-9-22(13-14)17-2-1-3-19-20(17)25-11-10-24-19;/h1-7,14H,8-13H2;1H
InChIKeyLLEYHKLFYUCYBU-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.12
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride

2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride (PubChem CID 67815091) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride
PubChem CID67815091
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride
SMILESCl.O=C(CC1CCN(c2cccc3c2OCCO3)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3.ClH/c21-16-6-4-15(5-7-16)18(23)12-14-8-9-22(13-14)17-2-1-3-19-20(17)25-11-10-24-19;/h1-7,14H,8-13H2;1H
InChIKeyLLEYHKLFYUCYBU-UHFFFAOYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride (CID 67815091) is 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride is Cl.O=C(CC1CCN(c2cccc3c2OCCO3)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride?
The InChIKey is LLEYHKLFYUCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3.ClH/c21-16-6-4-15(5-7-16)18(23)12-14-8-9-22(13-14)17-2-1-3-19-20(17)25-11-10-24-19;/h1-7,14H,8-13H2;1H.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride?
2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride has a molecular weight of 377.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-3-yl]-1-(4-fluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 67815091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).