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

C20H25F4NO5 — CID 70272574

IUPACtert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C20H25F4NO5/c1-12(26)14-9-15(21)17(10-16(14)28-11-20(22,23)24)29-13-5-7-25(8-6-13)18(27)30-19(2,3)4/h9-10,13H,5-8,11H2,1-4H3
InChIKeyWYQTUWQJEPDWLC-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.75
Rot. Bonds5

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

tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 70272574) has the molecular formula C20H25F4NO5 and a molecular weight of 435.41 g/mol. Its IUPAC name is tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
PubChem CID70272574
Molecular FormulaC20H25F4NO5
Molecular Weight435.41 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
SMILESCC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1OCC(F)(F)F
InChIInChI=1S/C20H25F4NO5/c1-12(26)14-9-15(21)17(10-16(14)28-11-20(22,23)24)29-13-5-7-25(8-6-13)18(27)30-19(2,3)4/h9-10,13H,5-8,11H2,1-4H3
InChIKeyWYQTUWQJEPDWLC-UHFFFAOYSA-N
XLogP4.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate with MolForge

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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-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate (CID 70272574) is tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate is CC(=O)c1cc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1OCC(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is WYQTUWQJEPDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4NO5/c1-12(26)14-9-15(21)17(10-16(14)28-11-20(22,23)24)29-13-5-7-25(8-6-13)18(27)30-19(2,3)4/h9-10,13H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-acetyl-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70272574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).