2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane

C9H19F2NO2 — CID 143016295

IUPAC2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane
SMILESCC.OCC(F)(F)C(O)C1CCNC1
InChIInChI=1S/C7H13F2NO2.C2H6/c8-7(9,4-11)6(12)5-1-2-10-3-5;1-2/h5-6,10-12H,1-4H2;1-2H3
InChIKeyAYUXCMXOZYGMCY-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.61
Rot. Bonds3

About 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane

2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane (PubChem CID 143016295) has the molecular formula C9H19F2NO2 and a molecular weight of 211.25 g/mol. Its IUPAC name is 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane.

Molecular Properties

Compound Name2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane
PubChem CID143016295
Molecular FormulaC9H19F2NO2
Molecular Weight211.25 g/mol
Exact Mass211.14
IUPAC Name2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane
SMILESCC.OCC(F)(F)C(O)C1CCNC1
InChIInChI=1S/C7H13F2NO2.C2H6/c8-7(9,4-11)6(12)5-1-2-10-3-5;1-2/h5-6,10-12H,1-4H2;1-2H3
InChIKeyAYUXCMXOZYGMCY-UHFFFAOYSA-N
XLogP0.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2,2-difluoro-1-[(3R)-pyrrolidin-3-yl]propan-1-ol
CID 60006961
2,2-Difluoro-1-pyrrolidin-3-ylpropan-1-ol
CID 60007136
2,2-Difluoro-1-pyrrolidin-3-ylpropane-1,3-diol
CID 143016296
(1R)-3,3-difluoro-1-[(3R)-pyrrolidin-3-yl]propan-1-ol
CID 153714792
4,4,4-Trifluoro-3-pyrrolidin-3-ylbutan-1-ol
CID 84072608
2-[2-(2,2,2-Trifluoroethyl)pyrrolidin-3-yl]ethanol
CID 84073116
1,1,1-Trifluoro-3-pyrrolidin-3-ylpropan-2-ol
CID 84732502
1,1,1-Trifluoro-4-pyrrolidin-3-ylbutan-2-ol
CID 84733444
1-Fluoro-1-pyrrolidin-3-ylpropan-2-ol
CID 105429068
3-Fluoro-4-pyrrolidin-3-ylbutan-2-ol
CID 105431679
2,2-Difluoro-3-pyrrolidin-3-ylpropan-1-ol
CID 105432615
1,1-Difluoro-1-pyrrolidin-3-ylpropan-2-ol
CID 105432622

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane?
The IUPAC name of 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane (CID 143016295) is 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane.
What is the SMILES notation for 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane?
The canonical SMILES for 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane is CC.OCC(F)(F)C(O)C1CCNC1.
What is the InChIKey of 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane?
The InChIKey is AYUXCMXOZYGMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2.C2H6/c8-7(9,4-11)6(12)5-1-2-10-3-5;1-2/h5-6,10-12H,1-4H2;1-2H3.
What are the key properties of 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane?
2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane has a molecular weight of 211.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-pyrrolidin-3-ylpropane-1,3-diol;ethane is sourced from PubChem (CID 143016295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).