tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine

C17H24F3NO3 — CID 175276627

IUPACtert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine
SMILESCC(C)(C)OC=O.FC(F)(F)c1ccccc1ON1CCCCC1
InChIInChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-6-2-3-7-11(10)17-16-8-4-1-5-9-16;1-5(2,3)7-4-6/h2-3,6-7H,1,4-5,8-9H2;4H,1-3H3
InChIKeyJRKHAQLAMFUNNP-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine

tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine (PubChem CID 175276627) has the molecular formula C17H24F3NO3 and a molecular weight of 347.38 g/mol. Its IUPAC name is tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine.

Molecular Properties

Compound Nametert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine
PubChem CID175276627
Molecular FormulaC17H24F3NO3
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Nametert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine
SMILESCC(C)(C)OC=O.FC(F)(F)c1ccccc1ON1CCCCC1
InChIInChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-6-2-3-7-11(10)17-16-8-4-1-5-9-16;1-5(2,3)7-4-6/h2-3,6-7H,1,4-5,8-9H2;4H,1-3H3
InChIKeyJRKHAQLAMFUNNP-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine?
The IUPAC name of tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine (CID 175276627) is tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine.
What is the SMILES notation for tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine?
The canonical SMILES for tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine is CC(C)(C)OC=O.FC(F)(F)c1ccccc1ON1CCCCC1.
What is the InChIKey of tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine?
The InChIKey is JRKHAQLAMFUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.C5H10O2/c13-12(14,15)10-6-2-3-7-11(10)17-16-8-4-1-5-9-16;1-5(2,3)7-4-6/h2-3,6-7H,1,4-5,8-9H2;4H,1-3H3.
What are the key properties of tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine?
tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine has a molecular weight of 347.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[2-(trifluoromethyl)phenoxy]piperidine is sourced from PubChem (CID 175276627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).