ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

C16H20F3NO3 — CID 58737545

IUPACethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3/c1-2-22-15(21)20-8-4-5-12(10-20)11-23-14-7-3-6-13(9-14)16(17,18)19/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3
InChIKeyZTYFBNNUPVRSHX-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.95
Rot. Bonds4

About ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 58737545) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID58737545
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nameethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO3/c1-2-22-15(21)20-8-4-5-12(10-20)11-23-14-7-3-6-13(9-14)16(17,18)19/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3
InChIKeyZTYFBNNUPVRSHX-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 58737545) is ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is ZTYFBNNUPVRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-2-22-15(21)20-8-4-5-12(10-20)11-23-14-7-3-6-13(9-14)16(17,18)19/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3.
What are the key properties of ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58737545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).