ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate

C16H20F3NO2 — CID 2838402

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h5-8,13H,2-4,9-11H2,1H3
InChIKeyLFLRPHTYKDQUGX-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.48
Rot. Bonds4

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate (PubChem CID 2838402) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
PubChem CID2838402
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H20F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h5-8,13H,2-4,9-11H2,1H3
InChIKeyLFLRPHTYKDQUGX-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl 1-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxylate
CID 75385964
N-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 49441141
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate (CID 2838402) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate?
The InChIKey is LFLRPHTYKDQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-2-22-15(21)13-4-3-9-20(11-13)10-12-5-7-14(8-6-12)16(17,18)19/h5-8,13H,2-4,9-11H2,1H3.
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).