tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate

C21H26F5NO5 — CID 18700128

IUPACtert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)COCC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H26F5NO5/c1-19(2,3)32-18(29)27-10-8-16(9-11-27)31-15-6-4-14(5-7-15)17(28)12-30-13-20(22,23)21(24,25)26/h4-7,16H,8-13H2,1-3H3
InChIKeyYKESTUBDKVDMHZ-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.86
Rot. Bonds7

About tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate (PubChem CID 18700128) has the molecular formula C21H26F5NO5 and a molecular weight of 467.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate
PubChem CID18700128
Molecular FormulaC21H26F5NO5
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Nametert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)COCC(F)(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H26F5NO5/c1-19(2,3)32-18(29)27-10-8-16(9-11-27)31-15-6-4-14(5-7-15)17(28)12-30-13-20(22,23)21(24,25)26/h4-7,16H,8-13H2,1-3H3
InChIKeyYKESTUBDKVDMHZ-UHFFFAOYSA-N
XLogP4.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate (CID 18700128) is tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)COCC(F)(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is YKESTUBDKVDMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F5NO5/c1-19(2,3)32-18(29)27-10-8-16(9-11-27)31-15-6-4-14(5-7-15)17(28)12-30-13-20(22,23)21(24,25)26/h4-7,16H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 467.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18700128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).