[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine

C13H17FN2O2 — CID 117383851

IUPAC[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(cc1F)OCO2
InChIInChI=1S/C13H17FN2O2/c1-16-6-8(5-15)2-11(16)9-3-12-13(4-10(9)14)18-7-17-12/h3-4,8,11H,2,5-7,15H2,1H3
InChIKeyDEQDVWDWQJWQHS-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.51
Rot. Bonds2

About [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117383851) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117383851
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc2c(cc1F)OCO2
InChIInChI=1S/C13H17FN2O2/c1-16-6-8(5-15)2-11(16)9-3-12-13(4-10(9)14)18-7-17-12/h3-4,8,11H,2,5-7,15H2,1H3
InChIKeyDEQDVWDWQJWQHS-UHFFFAOYSA-N
XLogP1.51
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117383851) is [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc2c(cc1F)OCO2.
What is the InChIKey of [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is DEQDVWDWQJWQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16-6-8(5-15)2-11(16)9-3-12-13(4-10(9)14)18-7-17-12/h3-4,8,11H,2,5-7,15H2,1H3.
What are the key properties of [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 252.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117383851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).