6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol

C13H16FNO3 — CID 117385518

IUPAC6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESOc1cc2c(c(CC3CCCN3)c1F)OCCO2
InChIInChI=1S/C13H16FNO3/c14-12-9(6-8-2-1-3-15-8)13-11(7-10(12)16)17-4-5-18-13/h7-8,15-16H,1-6H2
InChIKeySZMOSUBYXXTSJY-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.60
Rot. Bonds2

About 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol

6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117385518) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117385518
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESOc1cc2c(c(CC3CCCN3)c1F)OCCO2
InChIInChI=1S/C13H16FNO3/c14-12-9(6-8-2-1-3-15-8)13-11(7-10(12)16)17-4-5-18-13/h7-8,15-16H,1-6H2
InChIKeySZMOSUBYXXTSJY-UHFFFAOYSA-N
XLogP1.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2-[(5-fluoro-6-methoxy-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117385517
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
2-bromo-3,5-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117471512
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrrolidine
CID 117315948

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117385518) is 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is Oc1cc2c(c(CC3CCCN3)c1F)OCCO2.
What is the InChIKey of 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is SZMOSUBYXXTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-12-9(6-8-2-1-3-15-8)13-11(7-10(12)16)17-4-5-18-13/h7-8,15-16H,1-6H2.
What are the key properties of 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol?
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 253.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).