[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate

C12H16F3N3O3S — CID 170983057

IUPAC[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N3O3S/c1-22(19,20)21-8-9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15/h6-7,9H,2-5,8H2,1H3
InChIKeyIHNYBHGWFSEZKB-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.69
Rot. Bonds4

About [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate

[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate (PubChem CID 170983057) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate
PubChem CID170983057
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H16F3N3O3S/c1-22(19,20)21-8-9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15/h6-7,9H,2-5,8H2,1H3
InChIKeyIHNYBHGWFSEZKB-UHFFFAOYSA-N
XLogP1.69
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate (CID 170983057) is [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate?
The InChIKey is IHNYBHGWFSEZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-22(19,20)21-8-9-2-4-18(5-3-9)11-16-6-10(7-17-11)12(13,14)15/h6-7,9H,2-5,8H2,1H3.
What are the key properties of [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate?
[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate has a molecular weight of 339.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 170983057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).