tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate

C19H22F4N2O4 — CID 70272369

IUPACtert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(OCC(F)(F)F)c(C#N)cc2F)CC1
InChIInChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(26)25-6-4-13(5-7-25)28-16-9-15(27-11-19(21,22)23)12(10-24)8-14(16)20/h8-9,13H,4-7,11H2,1-3H3
InChIKeyLEUISKNWHQYRGW-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 70272369) has the molecular formula C19H22F4N2O4 and a molecular weight of 418.39 g/mol. Its IUPAC name is tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
PubChem CID70272369
Molecular FormulaC19H22F4N2O4
Molecular Weight418.39 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(OCC(F)(F)F)c(C#N)cc2F)CC1
InChIInChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(26)25-6-4-13(5-7-25)28-16-9-15(27-11-19(21,22)23)12(10-24)8-14(16)20/h8-9,13H,4-7,11H2,1-3H3
InChIKeyLEUISKNWHQYRGW-UHFFFAOYSA-N
XLogP4.42
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 70270977
tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272574
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100782
tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
CID 90155873
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate (CID 70272369) is tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(OCC(F)(F)F)c(C#N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is LEUISKNWHQYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N2O4/c1-18(2,3)29-17(26)25-6-4-13(5-7-25)28-16-9-15(27-11-19(21,22)23)12(10-24)8-14(16)20/h8-9,13H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 418.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70272369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).