[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate

C14H17F4N3O2 — CID 170169261

IUPAC[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate
SMILESCC(=O)OCC(F)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H17F4N3O2/c1-9(22)23-8-12(15)10-2-4-21(5-3-10)13-19-6-11(7-20-13)14(16,17)18/h6-7,10,12H,2-5,8H2,1H3
InChIKeyAEDZBVDEAUPIOI-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.61
Rot. Bonds4

About [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate

[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate (PubChem CID 170169261) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate
PubChem CID170169261
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Name[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate
SMILESCC(=O)OCC(F)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C14H17F4N3O2/c1-9(22)23-8-12(15)10-2-4-21(5-3-10)13-19-6-11(7-20-13)14(16,17)18/h6-7,10,12H,2-5,8H2,1H3
InChIKeyAEDZBVDEAUPIOI-UHFFFAOYSA-N
XLogP2.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate?
The IUPAC name of [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate (CID 170169261) is [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate.
What is the SMILES notation for [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate?
The canonical SMILES for [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate is CC(=O)OCC(F)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate?
The InChIKey is AEDZBVDEAUPIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-9(22)23-8-12(15)10-2-4-21(5-3-10)13-19-6-11(7-20-13)14(16,17)18/h6-7,10,12H,2-5,8H2,1H3.
What are the key properties of [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate?
[2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate has a molecular weight of 335.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate is sourced from PubChem (CID 170169261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).