methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate

C14H16F3NO4 — CID 67084032

IUPACmethyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate
SMILESCOC(=O)OC1CNCC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO4/c1-20-13(19)21-12-6-10(7-18-8-12)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,10,12,18H,6-8H2,1H3
InChIKeyCEYFPNRJGVKCQJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.81
Rot. Bonds3

About methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate

methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate (PubChem CID 67084032) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate
PubChem CID67084032
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate
SMILESCOC(=O)OC1CNCC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C14H16F3NO4/c1-20-13(19)21-12-6-10(7-18-8-12)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,10,12,18H,6-8H2,1H3
InChIKeyCEYFPNRJGVKCQJ-UHFFFAOYSA-N
XLogP2.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl [5-(4-propan-2-ylphenyl)piperidin-3-yl] carbonate
CID 67084172
3-(3-cyclopropyl-2H-imidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine
CID 175268582
3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 86665502
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
methyl (3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]piperidine-3-carboxylate
CID 155905301
[1-(4-hydroxypiperidine-1-carbonyl)-5-[3-(trifluoromethoxy)phenyl]piperidin-3-yl] methyl carbonate
CID 67084302
pyrrolidin-3-yl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 115565228
(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46215623
[4-(5-acetyloxypiperidin-3-yl)phenyl]methanesulfinate
CID 174606590
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(trifluoromethoxy)benzamide
CID 116629058
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine
CID 141329197
5-(4-methoxyphenyl)piperidin-3-ol
CID 142686549

Frequently Asked Questions

What is the IUPAC name of methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate?
The IUPAC name of methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate (CID 67084032) is methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate.
What is the SMILES notation for methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate?
The canonical SMILES for methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate is COC(=O)OC1CNCC(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate?
The InChIKey is CEYFPNRJGVKCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-20-13(19)21-12-6-10(7-18-8-12)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,10,12,18H,6-8H2,1H3.
What are the key properties of methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate?
methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate has a molecular weight of 319.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate is sourced from PubChem (CID 67084032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).