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

C11H11F2NO3 — CID 91980322

IUPAC(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine
SMILESFC1(F)Oc2ccc([C@H]3COCCN3)cc2O1
InChIInChI=1S/C11H11F2NO3/c12-11(13)16-9-2-1-7(5-10(9)17-11)8-6-15-4-3-14-8/h1-2,5,8,14H,3-4,6H2/t8-/m1/s1
InChIKeyPXSPICVLTDWQEQ-MRVPVSSYSA-N
MW243.21 g/mol
LogP1.67
Rot. Bonds1

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

(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine (PubChem CID 91980322) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine.

Molecular Properties

Compound Name(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine
PubChem CID91980322
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine
SMILESFC1(F)Oc2ccc([C@H]3COCCN3)cc2O1
InChIInChI=1S/C11H11F2NO3/c12-11(13)16-9-2-1-7(5-10(9)17-11)8-6-15-4-3-14-8/h1-2,5,8,14H,3-4,6H2/t8-/m1/s1
InChIKeyPXSPICVLTDWQEQ-MRVPVSSYSA-N
XLogP1.67
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine?
The IUPAC name of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine (CID 91980322) is (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine.
What is the SMILES notation for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine?
The canonical SMILES for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine is FC1(F)Oc2ccc([C@H]3COCCN3)cc2O1.
What is the InChIKey of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine?
The InChIKey is PXSPICVLTDWQEQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-11(13)16-9-2-1-7(5-10(9)17-11)8-6-15-4-3-14-8/h1-2,5,8,14H,3-4,6H2/t8-/m1/s1.
What are the key properties of (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine?
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine has a molecular weight of 243.21 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)morpholine is sourced from PubChem (CID 91980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).