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

C11H11F2NO2 — CID 66519154

IUPAC(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESFC1(F)Oc2ccc([C@@H]3CCCN3)cc2O1
InChIInChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-7(6-10(9)16-11)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2/t8-/m0/s1
InChIKeyAOESAXVPUKOBRA-QMMMGPOBSA-N
MW227.21 g/mol
LogP2.43
Rot. Bonds1

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

(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine (PubChem CID 66519154) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
PubChem CID66519154
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
SMILESFC1(F)Oc2ccc([C@@H]3CCCN3)cc2O1
InChIInChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-7(6-10(9)16-11)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2/t8-/m0/s1
InChIKeyAOESAXVPUKOBRA-QMMMGPOBSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 171196163
2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 169449503
2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpiperidine
CID 117436350
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
2-(2,2-dimethyl-1,3-benzoxathiol-6-yl)piperidine
CID 117377648
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
2-methyl-6-pyrrolidin-2-yl-4H-1,4-benzoxazin-3-one
CID 82279475
2-(1-benzofuran-6-yl)pyrrolidine
CID 82602445
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
5-(4-fluorophenyl)-1,4-diazocane
CID 58295234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The IUPAC name of (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine (CID 66519154) is (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine.
What is the SMILES notation for (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The canonical SMILES for (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine is FC1(F)Oc2ccc([C@@H]3CCCN3)cc2O1.
What is the InChIKey of (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
The InChIKey is AOESAXVPUKOBRA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F2NO2/c12-11(13)15-9-4-3-7(6-10(9)16-11)8-2-1-5-14-8/h3-4,6,8,14H,1-2,5H2/t8-/m0/s1.
What are the key properties of (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine?
(2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine has a molecular weight of 227.21 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine is sourced from PubChem (CID 66519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).