tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

C18H24F3NO3 — CID 169223787

IUPACtert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-6-7-13(11-22)12-24-15-9-5-4-8-14(15)18(19,20)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyQDTXHMLLOLRGBF-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 169223787) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID169223787
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-6-7-13(11-22)12-24-15-9-5-4-8-14(15)18(19,20)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3
InChIKeyQDTXHMLLOLRGBF-UHFFFAOYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl (3S)-3-[1-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 166105200
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 53413840
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 169223787) is tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2ccccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is QDTXHMLLOLRGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-17(2,3)25-16(23)22-10-6-7-13(11-22)12-24-15-9-5-4-8-14(15)18(19,20)21/h4-5,8-9,13H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169223787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).