3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol

C13H24F3N2O+ — CID 163267843

IUPAC3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol
SMILESOC1CC(CN(CC2CC[NH2+]CC2)CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)9-18(8-11-5-12(19)6-11)7-10-1-3-17-4-2-10/h10-12,17,19H,1-9H2/p+1
InChIKeyCVRHGASAVXWMSL-UHFFFAOYSA-O
MW281.34 g/mol
LogP0.60
Rot. Bonds5

About 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol

3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol (PubChem CID 163267843) has the molecular formula C13H24F3N2O+ and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol
PubChem CID163267843
Molecular FormulaC13H24F3N2O+
Molecular Weight281.34 g/mol
Exact Mass281.18
IUPAC Name3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol
SMILESOC1CC(CN(CC2CC[NH2+]CC2)CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O/c14-13(15,16)9-18(8-11-5-12(19)6-11)7-10-1-3-17-4-2-10/h10-12,17,19H,1-9H2/p+1
InChIKeyCVRHGASAVXWMSL-UHFFFAOYSA-O
XLogP0.60
TPSA40.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol (CID 163267843) is 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol is OC1CC(CN(CC2CC[NH2+]CC2)CC(F)(F)F)C1.
What is the InChIKey of 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol?
The InChIKey is CVRHGASAVXWMSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23F3N2O/c14-13(15,16)9-18(8-11-5-12(19)6-11)7-10-1-3-17-4-2-10/h10-12,17,19H,1-9H2/p+1.
What are the key properties of 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol?
3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol has a molecular weight of 281.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[piperidin-1-ium-4-ylmethyl(2,2,2-trifluoroethyl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 163267843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).