[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate

C12H14ClF3N4O2 — CID 89464483

IUPAC[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C12H14ClF3N4O2/c13-11-18-4-1-8(19-11)20-5-2-7(3-6-20)9(17)22-10(21)12(14,15)16/h1,4,7,9H,2-3,5-6,17H2
InChIKeyFVHQEFWFSFFVBR-UHFFFAOYSA-N
MW338.72 g/mol
LogP1.74
Rot. Bonds3

About [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate

[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate (PubChem CID 89464483) has the molecular formula C12H14ClF3N4O2 and a molecular weight of 338.72 g/mol. Its IUPAC name is [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate
PubChem CID89464483
Molecular FormulaC12H14ClF3N4O2
Molecular Weight338.72 g/mol
Exact Mass338.08
IUPAC Name[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)C1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C12H14ClF3N4O2/c13-11-18-4-1-8(19-11)20-5-2-7(3-6-20)9(17)22-10(21)12(14,15)16/h1,4,7,9H,2-3,5-6,17H2
InChIKeyFVHQEFWFSFFVBR-UHFFFAOYSA-N
XLogP1.74
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate (CID 89464483) is [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)C1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is FVHQEFWFSFFVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O2/c13-11-18-4-1-8(19-11)20-5-2-7(3-6-20)9(17)22-10(21)12(14,15)16/h1,4,7,9H,2-3,5-6,17H2.
What are the key properties of [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate?
[amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 338.72 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89464483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).