5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol

C7H12F3NO3 — CID 57150143

IUPAC5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol
SMILESOCC1CC(O)(O)CN1CC(F)(F)F
InChIInChI=1S/C7H12F3NO3/c8-7(9,10)4-11-3-6(13,14)1-5(11)2-12/h5,12-14H,1-4H2
InChIKeyIBLKJNFAIAKEPY-UHFFFAOYSA-N
MW215.17 g/mol
LogP-0.70
Rot. Bonds2

About 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol

5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol (PubChem CID 57150143) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol
PubChem CID57150143
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol
SMILESOCC1CC(O)(O)CN1CC(F)(F)F
InChIInChI=1S/C7H12F3NO3/c8-7(9,10)4-11-3-6(13,14)1-5(11)2-12/h5,12-14H,1-4H2
InChIKeyIBLKJNFAIAKEPY-UHFFFAOYSA-N
XLogP-0.70
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-hydroxy-1-methyl-2-pyrrolidinemethanol
CID 10749213
(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 15594658
[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanol
CID 64104040
[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 121597861
[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 10954178
2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 9815780
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 10104711
(2S,3S,4S)-2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 10420816
2-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2,3-diol
CID 53908492
[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol
CID 60002546
[1-(2,2-Difluoroethyl)pyrrolidin-2-yl]methanol
CID 62013740
[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol
CID 72207988

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol?
The IUPAC name of 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol (CID 57150143) is 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol.
What is the SMILES notation for 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol?
The canonical SMILES for 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol is OCC1CC(O)(O)CN1CC(F)(F)F.
What is the InChIKey of 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol?
The InChIKey is IBLKJNFAIAKEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3/c8-7(9,10)4-11-3-6(13,14)1-5(11)2-12/h5,12-14H,1-4H2.
What are the key properties of 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol?
5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol has a molecular weight of 215.17 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol is sourced from PubChem (CID 57150143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).