tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine

C16H23F3N2O2 — CID 174656444

IUPACtert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC=O.FC(F)(F)c1cncc(N2CCCCC2)c1
InChIInChI=1S/C11H13F3N2.C5H10O2/c12-11(13,14)9-6-10(8-15-7-9)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h6-8H,1-5H2;4H,1-3H3
InChIKeyBFOPSURJERGMTE-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine

tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine (PubChem CID 174656444) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine
PubChem CID174656444
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Nametert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC=O.FC(F)(F)c1cncc(N2CCCCC2)c1
InChIInChI=1S/C11H13F3N2.C5H10O2/c12-11(13,14)9-6-10(8-15-7-9)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h6-8H,1-5H2;4H,1-3H3
InChIKeyBFOPSURJERGMTE-UHFFFAOYSA-N
XLogP4.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine (CID 174656444) is tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine is CC(C)(C)OC=O.FC(F)(F)c1cncc(N2CCCCC2)c1.
What is the InChIKey of tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine?
The InChIKey is BFOPSURJERGMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2.C5H10O2/c12-11(13,14)9-6-10(8-15-7-9)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h6-8H,1-5H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine?
tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine has a molecular weight of 332.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-piperidin-1-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 174656444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).