1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol

C13H23F3N2O3 — CID 157039345

IUPAC1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(CC2CCN(CC(F)(F)F)CC2)CC(O)C1O
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2
InChIKeyZTKATLBQAHIPHR-UHFFFAOYSA-N
MW312.33 g/mol
LogP-0.34
Rot. Bonds3

About 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol

1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol (PubChem CID 157039345) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
PubChem CID157039345
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Name1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
SMILESOC1CN(CC2CCN(CC(F)(F)F)CC2)CC(O)C1O
InChIInChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2
InChIKeyZTKATLBQAHIPHR-UHFFFAOYSA-N
XLogP-0.34
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356490
1-(2,2-Dimethylpropyl)-4-(trifluoromethyl)piperidine-3,4-diol
CID 60043717
Butyl-5-(difluoromethyl)piperidine 3,4-diol
CID 75631375
5-(Difluoromethyl)-1-(1-hydroxyethyl)piperidine-3,4-diol
CID 123315092
(3R,4R)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 134386637
(3R,4R,5S)-5-(difluoromethyl)-1-propylpiperidine-3,4-diol
CID 151560079
(4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 153064791
(3R,4R,5S)-5-(difluoromethyl)-1-(1-hydroxyethyl)piperidine-3,4-diol
CID 153669990
(2R,3R,4R,5S)-2-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol
CID 155302703
(2R,3R,4R)-2-methyl-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4-diol
CID 155302776
1-[[4-(Difluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 157038963
(3R,5S)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidine-3,4,5-triol
CID 157039029

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The IUPAC name of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol (CID 157039345) is 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol.
What is the SMILES notation for 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The canonical SMILES for 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol is OC1CN(CC2CCN(CC(F)(F)F)CC2)CC(O)C1O.
What is the InChIKey of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
The InChIKey is ZTKATLBQAHIPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c14-13(15,16)8-17-3-1-9(2-4-17)5-18-6-10(19)12(21)11(20)7-18/h9-12,19-21H,1-8H2.
What are the key properties of 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol?
1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol has a molecular weight of 312.33 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).