Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate

C25H28F3NO4 — CID 66876113

IUPACtert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC2=CC(=CC=C2)OC3=CC=C(C=C3)OCC(F)(F)F)CC1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyTTXTVHOUKIRZBU-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.00
Rot. Bonds7

About Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate

Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate (PubChem CID 66876113) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate
PubChem CID66876113
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Nametert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC2=CC(=CC=C2)OC3=CC=C(C=C3)OCC(F)(F)F)CC1
InChIInChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyTTXTVHOUKIRZBU-UHFFFAOYSA-N
XLogP6.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity656

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate (CID 66876113) is tert-butyl 4-[[3-[4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=CC2=CC(=CC=C2)OC3=CC=C(C=C3)OCC(F)(F)F)CC1.
What is the InChIKey of Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate?
The InChIKey is TTXTVHOUKIRZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-24(2,3)33-23(30)29-13-11-18(12-14-29)15-19-5-4-6-22(16-19)32-21-9-7-20(8-10-21)31-17-25(26,27)28/h4-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate?
Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(3-(4-(2,2,2-trifluoroethoxy)phenoxy)benzylidene)piperidine-1-carboxylate is sourced from PubChem (CID 66876113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).