ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

C13H16F3N3O2 — CID 2774413

IUPACethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-7-19(8-5-9)12-17-6-3-10(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyHWGLRBSZHOOUNW-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.27
Rot. Bonds3

About ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 2774413) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID2774413
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-7-19(8-5-9)12-17-6-3-10(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyHWGLRBSZHOOUNW-UHFFFAOYSA-N
XLogP2.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 2774413) is ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is HWGLRBSZHOOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-7-19(8-5-9)12-17-6-3-10(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 2774413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).