methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate

C16H20F3NO3 — CID 121418354

IUPACmethyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO3/c1-22-15(21)12-6-8-20(9-7-12)10-11-23-14-5-3-2-4-13(14)16(17,18)19/h2-5,12H,6-11H2,1H3
InChIKeyFCUQQWFQKAUVKJ-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.97
Rot. Bonds5

About methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate

methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate (PubChem CID 121418354) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
PubChem CID121418354
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Namemethyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO3/c1-22-15(21)12-6-8-20(9-7-12)10-11-23-14-5-3-2-4-13(14)16(17,18)19/h2-5,12H,6-11H2,1H3
InChIKeyFCUQQWFQKAUVKJ-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate (CID 121418354) is methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCOc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
The InChIKey is FCUQQWFQKAUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-22-15(21)12-6-8-20(9-7-12)10-11-23-14-5-3-2-4-13(14)16(17,18)19/h2-5,12H,6-11H2,1H3.
What are the key properties of methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate?
methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 121418354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).