[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate

C11H15F3N2O4 — CID 87768375

IUPAC[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(CC1=COCO1)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)10(17)20-16(5-9-6-18-7-19-9)8-1-3-15-4-2-8/h6,8,15H,1-5,7H2
InChIKeyRTOZVIBKSKBGLY-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.91
Rot. Bonds4

About [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate

[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 87768375) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate
PubChem CID87768375
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(CC1=COCO1)C1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)10(17)20-16(5-9-6-18-7-19-9)8-1-3-15-4-2-8/h6,8,15H,1-5,7H2
InChIKeyRTOZVIBKSKBGLY-UHFFFAOYSA-N
XLogP0.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate (CID 87768375) is [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate is O=C(ON(CC1=COCO1)C1CCNCC1)C(F)(F)F.
What is the InChIKey of [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is RTOZVIBKSKBGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)10(17)20-16(5-9-6-18-7-19-9)8-1-3-15-4-2-8/h6,8,15H,1-5,7H2.
What are the key properties of [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate?
[1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 296.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxol-4-ylmethyl(piperidin-4-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87768375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).