2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile

C8H11F3N2O2 — CID 106669448

IUPAC2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2/c9-8(10,11)5(1-12)2-13-3-6(14)7(15)4-13/h5-7,14-15H,2-4H2
InChIKeyJVIIRKOSDACJQO-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.27
Rot. Bonds2

About 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 106669448) has the molecular formula C8H11F3N2O2 and a molecular weight of 224.18 g/mol. Its IUPAC name is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID106669448
Molecular FormulaC8H11F3N2O2
Molecular Weight224.18 g/mol
Exact Mass224.08
IUPAC Name2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CC(O)C(O)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2/c9-8(10,11)5(1-12)2-13-3-6(14)7(15)4-13/h5-7,14-15H,2-4H2
InChIKeyJVIIRKOSDACJQO-UHFFFAOYSA-N
XLogP-0.27
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-diol
CID 79419670
(3S,4R)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-3,4-diol
CID 79419323
(3R,4S)-1-(3,3,3-trifluoropropyl)pyrrolidine-3,4-diol
CID 79419596
3,3,3-Trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile
CID 103367871
3,3,3-trifluoro-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]propanenitrile
CID 103372196
3,3,3-trifluoro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]propanenitrile
CID 103372197
2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanenitrile
CID 103372198
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3,4-diol
CID 106668172
1-(3,3,3-Trifluoropropyl)pyrrolidine-3,4-diol
CID 106672085
1-(2,2-Difluoroethyl)pyrrolidine-3,4-diol
CID 106672206
1-(4,4,4-Trifluorobutyl)pyrrolidine-3,4-diol
CID 106672376
1-(3,3,3-Trifluoro-2-hydroxypropyl)pyrrolidine-3,4-diol
CID 106672537

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 106669448) is 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CN1CC(O)C(O)C1)C(F)(F)F.
What is the InChIKey of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is JVIIRKOSDACJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2/c9-8(10,11)5(1-12)2-13-3-6(14)7(15)4-13/h5-7,14-15H,2-4H2.
What are the key properties of 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 224.18 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 106669448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).