tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate

C20H27F4NO3 — CID 155674403

IUPACtert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(COCC(F)(F)F)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27F4NO3/c1-19(2,3)28-18(26)25-10-8-15(9-11-25)17(12-27-13-20(22,23)24)14-4-6-16(21)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyZBRANZKSQMXAMI-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.14
Rot. Bonds5

About tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate (PubChem CID 155674403) has the molecular formula C20H27F4NO3 and a molecular weight of 405.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
PubChem CID155674403
Molecular FormulaC20H27F4NO3
Molecular Weight405.43 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(COCC(F)(F)F)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H27F4NO3/c1-19(2,3)28-18(26)25-10-8-15(9-11-25)17(12-27-13-20(22,23)24)14-4-6-16(21)7-5-14/h4-7,15,17H,8-13H2,1-3H3
InChIKeyZBRANZKSQMXAMI-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
CID 71219472
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate (CID 155674403) is tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(COCC(F)(F)F)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is ZBRANZKSQMXAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4NO3/c1-19(2,3)28-18(26)25-10-8-15(9-11-25)17(12-27-13-20(22,23)24)14-4-6-16(21)7-5-14/h4-7,15,17H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155674403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).