1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine

C11H11F2NO2 — CID 175743127

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESFC1(F)Oc2ccc(N3CCCC3)cc2O1
InChIInChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-8(7-10(9)16-11)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
InChIKeyBJROCWXOLDRJML-UHFFFAOYSA-N
MW227.21 g/mol
LogP2.61
Rot. Bonds1

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine (PubChem CID 175743127) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
PubChem CID175743127
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESFC1(F)Oc2ccc(N3CCCC3)cc2O1
InChIInChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-8(7-10(9)16-11)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
InChIKeyBJROCWXOLDRJML-UHFFFAOYSA-N
XLogP2.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
CID 43394983
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
CID 64926165
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
CID 64923799
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
1-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazole
CID 172759400
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethylpyrazole
CID 176922321
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-difluoropiperidine
CID 117007729
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine (CID 175743127) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine is FC1(F)Oc2ccc(N3CCCC3)cc2O1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The InChIKey is BJROCWXOLDRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-8(7-10(9)16-11)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine has a molecular weight of 227.21 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine is sourced from PubChem (CID 175743127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).