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

C16H20F3NO2 — CID 2838149

IUPACethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)14-8-3-4-9-20(14)11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3
InChIKeyWNOUQOQYGRWTRQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.62
Rot. Bonds4

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

ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate (PubChem CID 2838149) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate
PubChem CID2838149
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nameethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)14-8-3-4-9-20(14)11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3
InChIKeyWNOUQOQYGRWTRQ-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate (CID 2838149) is ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is WNOUQOQYGRWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-2-22-15(21)14-8-3-4-9-20(14)11-12-6-5-7-13(10-12)16(17,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3.
What are the key properties of ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate?
ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 2838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).