tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

C17H22F3NO3 — CID 171661749

IUPACtert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-6-7-12(11-21)13-8-4-5-9-14(13)23-17(18,19)20/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyJEISSCFGMSUJTA-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (PubChem CID 171661749) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
PubChem CID171661749
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-6-7-12(11-21)13-8-4-5-9-14(13)23-17(18,19)20/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyJEISSCFGMSUJTA-UHFFFAOYSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Tert-butyl)phenyl piperidinecarboxylate
CID 975065
N-Ethyl-2-piperidin-1-yl-N-{2-[2-(trifluoromethoxy)phenyl]-ethyl}ethanamine
CID 24879001
N-Methyl-2-piperidin-1-yl-N-{2-[2-(trifluoromethoxy)phenyl]-ethyl}ethanamine
CID 24879010
Methyl 4-(3-ethoxyphenyl)piperidine-1-carboxylate
CID 53316948
1-[4-(3-Methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
CID 53319592
1-Piperidinecarboxylic acid (4-phenylphenyl) ester
CID 2236013
US10858373, Example 49
CID 135238381
4-(Trifluoromethyl)phenyl 4-(5-(allyl(methyl)amino)pentyl)cyclohexyl(methyl)carbamate 2-hydroxypropane-1,2,3-tricarboxylate
CID 10138152
3-(2-Methoxy-phenyl)-1-propyl-piperidine
CID 12937938
[3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 168299385
[4-(trifluoromethyl)phenyl] N-methyl-N-[2-[4-(piperidin-1-ylmethyl)cyclohexyl]ethyl]carbamate
CID 10310116
(2-Methyl-5-propan-2-ylphenyl) piperidine-1-carboxylate
CID 176368510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate (CID 171661749) is tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is JEISSCFGMSUJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-6-7-12(11-21)13-8-4-5-9-14(13)23-17(18,19)20/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 171661749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).