ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate

C17H22F3NO3 — CID 6461359

IUPACethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3NO3/c1-2-23-16(22)13-5-4-8-21(12-13)9-10-24-15-7-3-6-14(11-15)17(18,19)20/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3
InChIKeyBAPGFJRZRNONCP-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.36
Rot. Bonds6

About ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate

ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate (PubChem CID 6461359) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate
PubChem CID6461359
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3NO3/c1-2-23-16(22)13-5-4-8-21(12-13)9-10-24-15-7-3-6-14(11-15)17(18,19)20/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3
InChIKeyBAPGFJRZRNONCP-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate (CID 6461359) is ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCOc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate?
The InChIKey is BAPGFJRZRNONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-23-16(22)13-5-4-8-21(12-13)9-10-24-15-7-3-6-14(11-15)17(18,19)20/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3.
What are the key properties of ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 6461359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).